| Year |
Citation |
Score |
| 2020 |
Prejanò M, Medina FE, Ramos MJ, Russo N, Fernandes PA, Marino T. How the Destabilization of a Reaction Intermediate Affects Enzymatic Efficiency: The Case of Human Transketolase. Acs Catalysis. 10: 2872-2881. PMID 33828899 DOI: 10.1021/Acscatal.9B04690 |
0.379 |
|
| 2020 |
Roque JA, Barrett PC, Cole HD, Lifshits LM, Shi G, Monro S, von Dohlen D, Kim S, Russo N, Deep G, Cameron CG, Alberto ME, McFarland SA. Breaking the barrier: an osmium photosensitizer with unprecedented hypoxic phototoxicity for real world photodynamic therapy. Chemical Science. 11: 9784-9806. PMID 33738085 DOI: 10.1039/D0Sc03008B |
0.314 |
|
| 2020 |
Alberto ME, Mazzone G, Regina C, Russo N, Sicilia E. Theoretical exploration of the photophysical properties of two-component Ru-porphyrin dyes as promising assemblies for a combined antitumor effect. Dalton Transactions (Cambridge, England : 2003). PMID 32870211 DOI: 10.1039/D0Dt02197K |
0.387 |
|
| 2020 |
Ritacca AG, Malacaria L, Algieri V, De Nino A, Russo N, Furia E, Maiuolo L, Sicilia E. Sequestering ability of a synthetic chelating agent towards copper(II) and iron(III): a detailed theoretical and experimental analysis. Chemistry, An Asian Journal. PMID 32783341 DOI: 10.1002/Asia.202000717 |
0.319 |
|
| 2020 |
Prejanò M, Romeo I, Russo N, Marino T. On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study. International Journal of Molecular Sciences. 21. PMID 32604744 DOI: 10.3390/Ijms21124551 |
0.35 |
|
| 2020 |
Prejanò M, Russo N, Marino T. How the lanthanide ions affect the addition-elimination step of methanol dehydrogenases. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32369635 DOI: 10.1002/Chem.202001855 |
0.351 |
|
| 2020 |
Romeo I, Parise A, Galano A, Russo N, Alvarez-Idaboy JR, Marino T. The Antioxidant Capability of Higenamine: Insights from Theory. Antioxidants (Basel, Switzerland). 9. PMID 32344940 DOI: 10.3390/Antiox9050358 |
0.366 |
|
| 2020 |
Alberto ME, De Simone BC, Liuzzi S, Marino T, Russo N, Toscano M. Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory. Journal of Computational Chemistry. PMID 32104925 DOI: 10.1002/Jcc.26183 |
0.378 |
|
| 2020 |
Parise A, Muraca MC, Russo N, Toscano M, Marino T. The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation. Molecules (Basel, Switzerland). 25. PMID 31947511 DOI: 10.3390/Molecules25020328 |
0.33 |
|
| 2020 |
Castañeda-Arriaga R, Marino T, Russo N, Alvarez-Idaboy JR, Galano A. Chalcogen Effects on the Primary Antioxidant Activity of Chrysin and Quercetin New Journal of Chemistry. 44: 9073-9082. DOI: 10.1039/D0Nj01795G |
0.308 |
|
| 2020 |
Prejanò M, Alberto ME, Russo N, Marino T. Hydration of Aromatic Nitriles Catalyzed by Mn-OH Complexes: A Rationalization from Quantum Chemical Investigations Organometallics. DOI: 10.1021/Acs.Organomet.0C00436 |
0.364 |
|
| 2019 |
Wang Z, Ivanov M, Gao Y, Bussotti L, Foggi P, Zhang H, Russo N, Dick B, Zhao J, Di Donato M, Mazzone G, Luo L, Fedin M. Spin-Orbit Charge Transfer Intersystem Crossing (ISC) in Compact Electron Donor-Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31743947 DOI: 10.1002/Chem.201904306 |
0.358 |
|
| 2019 |
Prejanò M, Romeo I, Sgrizzi L, Russo N, Marino T. Why hydroxy-proline improves the catalytic power of the peptidoglycan N-deacetylase enzyme: insight from theory. Physical Chemistry Chemical Physics : Pccp. 21: 23338-23345. PMID 31617504 DOI: 10.1039/C9Cp03804C |
0.379 |
|
| 2019 |
Dabbish E, Russo N, Sicilia E. Rationalization of the superior anticancer activity of Phenanthriplatin. An in depth computational exploration. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31614021 DOI: 10.1002/Chem.201903831 |
0.343 |
|
| 2019 |
Prejanò M, Medina FE, Fernandes PA, Russo N, Ramos MJ, Marino T. The Catalytic Mechanism of Human Transketolase. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31489766 DOI: 10.1002/Cphc.201900650 |
0.4 |
|
| 2019 |
Li Y, Prejanò M, Toscano M, Russo N. Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study. Frontiers in Chemistry. 7: 579. PMID 31482087 DOI: 10.3389/Fchem.2019.00579 |
0.386 |
|
| 2019 |
Marino T, Fortino MG, Russo N, Toscano M, Alberto ME. Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes. International Journal of Molecular Sciences. 20. PMID 31416223 DOI: 10.3390/Ijms20163955 |
0.361 |
|
| 2019 |
Ponte F, Alberto ME, De Simone BC, Russo N, Sicilia E. Photophysical Exploration of Dual-Approach Pt-BODIPY Conjugates: Theoretical Insights. Inorganic Chemistry. 58: 9882-9889. PMID 31343162 DOI: 10.1021/Acs.Inorgchem.9B01002 |
0.31 |
|
| 2019 |
Alberto ME, De Simone BC, Sicilia E, Toscano M, Russo N. Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers. International Journal of Molecular Sciences. 20. PMID 31022831 DOI: 10.3390/Ijms20082002 |
0.357 |
|
| 2019 |
Hattab A, Dhaouadi Z, Malloum A, Fifen JJ, Lahmar S, Russo N, Sicilia E. Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH ) ] clusters from DFT and MP2 investigations. Journal of Computational Chemistry. PMID 30912191 DOI: 10.1002/Jcc.25825 |
0.319 |
|
| 2019 |
Dabbish E, Ponte F, Russo N, Sicilia E. Antitumor Platinium(IV) Prodrugs: A Systematic Computational Exploration of Their Reduction Mechanism by l-Ascorbic Acid. Inorganic Chemistry. PMID 30843385 DOI: 10.1021/Acs.Inorgchem.8B03486 |
0.353 |
|
| 2019 |
Rizzi V, Polino D, Sicilia E, Russo N, Parrinello M. The onset of dehydrogenation in solid Ammonia Borane, an ab-initio metadynamics study. Angewandte Chemie (International Ed. in English). PMID 30689299 DOI: 10.1002/Anie.201900134 |
0.363 |
|
| 2019 |
Cesario D, Fortino M, Marino T, Nunzi F, Russo N, Sicilia E. The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. Journal of Computational Chemistry. 40: 944-951. PMID 30681189 DOI: 10.1002/Jcc.25775 |
0.41 |
|
| 2019 |
Beneduci A, Corrente GA, Marino T, Aiello D, Bartella L, Donna LD, Napoli A, Russo N, Romeo I, Furia E. Insight on the chelation of aluminum(III) and iron(III) by curcumin in aqueous solution Journal of Molecular Liquids. 296: 111805. DOI: 10.1016/J.Molliq.2019.111805 |
0.312 |
|
| 2019 |
Dabbish E, Imbardelli D, Russo N, Sicilia E. Theoretical exploration of the reduction reaction of monofunctional phenanthriplatin Pt(IV) prodrugs Inorganica Chimica Acta. 495: 118951. DOI: 10.1016/J.Ica.2019.06.002 |
0.345 |
|
| 2019 |
Hattab A, Dhaouadi Z, Malloum A, Fifen JJ, Lahmar S, Russo N, Sicilia E. Structures, binding energies and temperature effects in \( \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } \) clusters Theoretical Chemistry Accounts. 138: 71. DOI: 10.1007/S00214-019-2454-X |
0.327 |
|
| 2018 |
Prejanò M, Marino T, Russo N. On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory. Frontiers in Chemistry. 6: 606. PMID 30619815 DOI: 10.3389/Fchem.2018.00606 |
0.363 |
|
| 2018 |
Alberto ME, De Simone BC, Mazzone G, Russo N, Toscano M. Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory. Molecules (Basel, Switzerland). 23. PMID 30373179 DOI: 10.3390/Molecules23112779 |
0.362 |
|
| 2018 |
De Simone BC, Mazzone G, Sang-Aroon W, Marino T, Russo N, Sicilia E. Theoretical insight into joint photodynamic action of a gold(i) complex and a BODIPY chromophore for singlet oxygen generation. Physical Chemistry Chemical Physics : Pccp. PMID 30204180 DOI: 10.1039/C8Cp04848G |
0.388 |
|
| 2018 |
Prejanò M, Marino T, Russo N. QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase. Frontiers in Chemistry. 6: 249. PMID 30003076 DOI: 10.3389/Fchem.2018.00249 |
0.346 |
|
| 2018 |
Li Y, Prejanò M, Toscano M, Russo N. Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory. Frontiers in Chemistry. 6: 245. PMID 30003074 DOI: 10.3389/Fchem.2018.00245 |
0.363 |
|
| 2018 |
Ponte F, Mazzone G, Russo N, Sicilia E. BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on O photosensitization. Journal of Molecular Modeling. 24: 183. PMID 29959590 DOI: 10.1007/S00894-018-3727-3 |
0.373 |
|
| 2018 |
Ponte F, Russo N, Sicilia E. Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of Pt Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 9572-9580. PMID 29723436 DOI: 10.1002/Chem.201800488 |
0.358 |
|
| 2018 |
Marino T, Galano A, Mazzone G, Russo N, Alvarez-Idaboy JR. Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 8686-8691. PMID 29566293 DOI: 10.1002/Chem.201800913 |
0.389 |
|
| 2018 |
De Simone BC, Mazzone G, Russo N, Sicilia E, Toscano M. Computational Investigation of the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc(II) Complexes. The Journal of Physical Chemistry. A. 122: 2809-2815. PMID 29457905 DOI: 10.1021/Acs.Jpca.8B00414 |
0.394 |
|
| 2018 |
De Simone BC, Mazzone G, Russo N, Sicilia E, Toscano M. Excitation energies, singlet-triplet energy gaps, spin-orbit matrix elements and heavy atom effects in BOIMPYs as possible photosensitizers for photodynamic therapy: a computational investigation. Physical Chemistry Chemical Physics : Pccp. 20: 2656-2661. PMID 29319078 DOI: 10.1039/C7Cp06763A |
0.365 |
|
| 2018 |
Pirillo J, Mazzone G, Russo N. Theoretical Insights into the Switching Off/On of O Photosensitization in Chemicontrolled Photodynamic Therapy. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 3512-3519. PMID 29314348 DOI: 10.1002/Chem.201704768 |
0.326 |
|
| 2018 |
Alberto ME, Simone BCD, Russo N, Sicilia E, Toscano M. Can BODIPY Dimers Act as Photosensitizers in Photodynamic Therapy? A Theoretical Prediction Frontiers in Physics. 6. DOI: 10.3389/Fphy.2018.00143 |
0.382 |
|
| 2018 |
Li Y, Toscano M, Mazzone G, Russo N. Antioxidant properties and free radical scavenging mechanisms of cyclocurcumin New Journal of Chemistry. 42: 12698-12705. DOI: 10.1039/C8Nj01819G |
0.38 |
|
| 2018 |
Furia E, Beneduci A, Russo N, Marino T. Structural characterization of aluminium(iii) and iron(iii) complexes of coumarinic acid in aqueous solutions from combined experimental and theoretical investigations New Journal of Chemistry. 42: 11006-11012. DOI: 10.1039/C8Nj01244J |
0.316 |
|
| 2018 |
Ponte F, Ritacco I, Mazzone G, Russo N, Sicilia E. Theoretical determination of the aquation reaction mechanism of cyclometalated benzimidazole Ru(II) and Ir(III) anticancer complexes Inorganica Chimica Acta. 470: 325-330. DOI: 10.1016/J.Ica.2017.06.001 |
0.378 |
|
| 2018 |
Mazzone G, Alberto ME, Ponte F, Russo N, Toscano M. Anion-π weak interactions in a heteroaromatic calixarene receptor. A theoretical investigation Inorganica Chimica Acta. 470: 379-384. DOI: 10.1016/J.Ica.2017.05.033 |
0.347 |
|
| 2017 |
Fahmy SA, Ponte F, Abd El-Rahman MK, Russo N, Sicilia E, Shoeib T. Investigation of the host-guest complexation between 4-sulfocalix[4]arene and nedaplatin for potential use in drug delivery. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 193: 528-536. PMID 29306207 DOI: 10.1016/J.Saa.2017.12.070 |
0.334 |
|
| 2017 |
Ricca C, Labat F, Zavala C, Russo N, Adamo C, Merino G, Sicilia E. B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. Journal of Computational Chemistry. PMID 29271491 DOI: 10.1002/Jcc.25148 |
0.33 |
|
| 2017 |
Prejanò M, Marino T, Rizzuto C, Madrid Madrid JC, Russo N, Toscano M. Reaction Mechanism of Low-Spin Iron(III)- and Cobalt(III)-Containing Nitrile Hydratases: A Quantum Mechanics Investigation. Inorganic Chemistry. 56: 13390-13400. PMID 29058882 DOI: 10.1021/Acs.Inorgchem.7B02121 |
0.375 |
|
| 2017 |
De Simone BC, Mazzone G, Marino T, Russo N, Toscano M. Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems. Materials (Basel, Switzerland). 10. PMID 28832528 DOI: 10.3390/Ma10090981 |
0.315 |
|
| 2017 |
Simone BC, Mazzone G, Russo N, Sicilia E, Toscano M. Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy. Molecules (Basel, Switzerland). 22. PMID 28665328 DOI: 10.3390/Molecules22071093 |
0.345 |
|
| 2017 |
Pinto G, Mazzone G, Russo N, Toscano M. Trimethylphosphate and dimethylphosphate hydrolysis by binuclear Cd(II), Mn(II) and Zn(II)-Fe(II) promiscuous Organophosphate Degrading Enzyme: Reaction Mechanisms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28661038 DOI: 10.1002/Chem.201702379 |
0.749 |
|
| 2017 |
Marino T, Ponte F, Mazzone G, Sicilia E, Toscano M, Russo N. The ability of a zinc pyrrolidine complex to catalyze the synthesis of cyclic carbonates from carbon dioxide and epoxides: a mechanistic theoretical investigation. Dalton Transactions (Cambridge, England : 2003). 46: 9030-9035. PMID 28657623 DOI: 10.1039/C7Dt01642E |
0.326 |
|
| 2017 |
Sicilia E, Mazzone G, Pérez-González A, Pirillo J, Galano A, Heine T, Russo N. Direct and cluster-assisted dehydrogenation of methane by Nb(+) and Ta(+): a theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 28604858 DOI: 10.1039/C7Cp01833A |
0.379 |
|
| 2017 |
Prejanò M, Marino T, Russo N. How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien Ce Ion in the Active Center? A Theoretical Study. Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 8652-8657. PMID 28488399 DOI: 10.1002/Chem.201700381 |
0.358 |
|
| 2017 |
Ritacco I, Al Assy M, Abd El-Rahman MK, Fahmy SA, Russo N, Shoeib T, Sicilia E. Hydrolysis in Acidic Environment and Degradation of Satraplatin: A Joint Experimental and Theoretical Investigation. Inorganic Chemistry. PMID 28452475 DOI: 10.1021/Acs.Inorgchem.7B00945 |
0.351 |
|
| 2017 |
De Simone BC, Mazzone G, Pirillo J, Russo N, Sicilia E. Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives. Physical Chemistry Chemical Physics : Pccp. 19: 2530-2536. PMID 28058418 DOI: 10.1039/C6Cp07874E |
0.36 |
|
| 2017 |
Pirillo J, Mazzone G, Russo N, Bertini L. Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. Journal of Chemical Information and Modeling. 57: 234-242. PMID 28009169 DOI: 10.1021/Acs.Jcim.6B00486 |
0.369 |
|
| 2017 |
Marino T, Parise A, Russo N. The role of arsenic in the hydrolysis and DNA metalation processes in an arsenous acid–platinum(II) anticancer complex Physical Chemistry Chemical Physics. 19: 1328-1334. PMID 27966695 DOI: 10.1039/C6Cp06179F |
0.303 |
|
| 2017 |
Beneduci A, Furia E, Russo N, Marino T. Complexation behaviour of caffeic, ferulic and p-coumaric acids towards aluminium cations: a combined experimental and theoretical approach New Journal of Chemistry. 41: 5182-5190. DOI: 10.1039/C7Nj00661F |
0.309 |
|
| 2017 |
D’Arienzo M, Gamba L, Morazzoni F, Cosentino U, Greco C, Lasagni M, Pitea D, Moro G, Cepek C, Butera V, Sicilia E, Russo N, Muñoz-García AB, Pavone M. Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene Journal of Physical Chemistry C. 121: 9381-9393. DOI: 10.1021/Acs.Jpcc.7B01449 |
0.371 |
|
| 2017 |
Dong Y, Iagatti A, Foggi P, Zhao J, Mazzone G, Xu K, Ji W, Di Donato M, Russo N. Bodipy-squaraine triads: Preparation and study of the intramolecular energy transfer, charge separation and intersystem crossing Dyes and Pigments. 147: 560-572. DOI: 10.1016/J.Dyepig.2017.08.028 |
0.308 |
|
| 2017 |
Piazzetta P, Marino T, Russo N, Salahub DR. The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases Coordination Chemistry Reviews. 345: 73-85. DOI: 10.1016/J.Ccr.2016.12.014 |
0.342 |
|
| 2017 |
Toscano M, Ritacca AG, Mazzone G, Russo N. Theoretical investigation of the action mechanisms of N , N -di-alkylated diarylamine antioxidants Theoretical Chemistry Accounts. 136: 89. DOI: 10.1007/S00214-017-2122-Y |
0.402 |
|
| 2017 |
Piazzetta P, Marino T, Russo N, Salahub DR. Explicit Water Molecules Play a Key Role in the Mechanism of Rhodium‐Substituted Human Carbonic Anhydrase Chemcatchem. 9: 1047-1053. DOI: 10.1002/Cctc.201601433 |
0.348 |
|
| 2017 |
Raffele DD, Piazzetta P, Russo N, Toscano M, Adamo C. Density Functional Determination of the Energetics of the Formation of trans‐Stilbene Catalyzed by Sulfenate Anions Chemcatchem. 9: 278-281. DOI: 10.1002/Cctc.201601195 |
0.334 |
|
| 2016 |
Fortino M, Marino T, Russo N, Sicilia E. A DFT investigation of a bulky biomimetic model catalyzing the 5'-outer ring deiodination of thyroxine. Journal of Molecular Modeling. 22: 287. PMID 27817113 DOI: 10.1007/S00894-016-3154-2 |
0.378 |
|
| 2016 |
Alberto ME, Pirillo J, Russo N, Adamo C. Theoretical Exploration of Type I/Type II Dual Photoreactivity of Promising Ru(II) Dyads for PDT Approach. Inorganic Chemistry. 55: 11185-11192. PMID 27753492 DOI: 10.1021/Acs.Inorgchem.6B01782 |
0.322 |
|
| 2016 |
Maltese V, Cospito S, Beneduci A, De Simone BC, Russo N, Chidichimo G, Janssen RA. Electro-optical Properties of Neutral and Radical Ion Thienosquaraines. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27334359 DOI: 10.1002/Chem.201601281 |
0.317 |
|
| 2016 |
Alberto ME, Russo N, Adamo C. Synergistic Effects of Metals in a Promising Ru(II) -Pt(II) Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 9162-8. PMID 27249166 DOI: 10.1002/Chem.201601089 |
0.305 |
|
| 2016 |
Mazzone G, Galano A, Alvarez-Idaboy JR, Russo N. Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms. Journal of Chemical Information and Modeling. 56: 662-70. PMID 26998844 DOI: 10.1021/Acs.Jcim.6B00006 |
0.36 |
|
| 2016 |
Mazzone G, Alberto ME, De Simone BC, Marino T, Russo N. Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations. Molecules (Basel, Switzerland). 21: 288. PMID 26938516 DOI: 10.3390/Molecules21030288 |
0.371 |
|
| 2016 |
Fortino M, Marino T, Russo N, Sicilia E. Mechanistic investigation of trimethylamine-N-oxide reduction catalysed by biomimetic molybdenum enzyme models Physical Chemistry Chemical Physics. 18: 8428-8436. PMID 26932500 DOI: 10.1039/C5Cp07278F |
0.362 |
|
| 2016 |
Ritacco I, Mazzone G, Russo N, Sicilia E. Investigation of the Inertness to Hydrolysis of Platinum(IV) Prodrugs. Inorganic Chemistry. 55: 1580-6. PMID 26812023 DOI: 10.1021/Acs.Inorgchem.5B02484 |
0.332 |
|
| 2016 |
Galano A, Mazzone G, Alvarez-Diduk R, Marino T, Alvarez Idaboy JR, Russo N. Food Antioxidants: Chemical Insights at the Molecular Level. Annual Review of Food Science and Technology. PMID 26772412 DOI: 10.1146/Annurev-Food-041715-033206 |
0.393 |
|
| 2016 |
Marino T, Russo N. Structure and properties of a copper-mediated nucleobase pair from density functional theory investigation Inorganica Chimica Acta. 452: 194-198. DOI: 10.1016/J.Ica.2016.03.047 |
0.395 |
|
| 2016 |
Mazzone G, Quartarolo AD, Russo N. PDT-correlated photophysical properties of thienopyrrole BODIPY derivatives. Theoretical insights Dyes and Pigments. 130: 9-15. DOI: 10.1016/J.Dyepig.2016.02.021 |
0.38 |
|
| 2016 |
Simone BCD, Marino T, Prejanò M, Russo N. Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction Theoretical Chemistry Accounts. 135: 238. DOI: 10.1007/S00214-016-1994-6 |
0.367 |
|
| 2016 |
Simone BCD, Marino T, Russo N. TDDFT investigation on methylviologen, 3,7-diazabenzophosphole, and helical helquat electrochromic systems Theoretical Chemistry Accounts. 135: 118. DOI: 10.1007/S00214-016-1845-5 |
0.341 |
|
| 2016 |
Alberto ME, Comuzzi C, Thandu M, Adamo C, Russo N. 22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization Theoretical Chemistry Accounts. 135: 29. DOI: 10.1007/S00214-015-1794-4 |
0.346 |
|
| 2016 |
Pirillo J, De Simone BC, Russo N. Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents Theoretical Chemistry Accounts. 135: 1-5. DOI: 10.1007/S00214-015-1744-1 |
0.385 |
|
| 2016 |
Butera V, Russo N, Cosentino U, Greco C, Moro G, Pitea D, Sicilia E. Computational Insight on CO2 Fixation to Produce Styrene Carbonate Assisted by a Single-Center Aluminum(III) Catalyst and Quaternary Ammonium Salts Chemcatchem. DOI: 10.1002/Cctc.201501272 |
0.351 |
|
| 2015 |
Mazzone G, Russo N, Sicilia E. Catalytic Role of Dinuclear σ,π-Acetylide Gold(I) Complexes in the Hydroamination of Terminal Alkynes: Theoretical Insights. Journal of Chemical Theory and Computation. 11: 581-90. PMID 26580915 DOI: 10.1021/Ct500849M |
0.35 |
|
| 2015 |
Pinto GP, Brás NF, Perez MA, Fernandes PA, Russo N, Ramos MJ, Toscano M. Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods. Journal of Chemical Theory and Computation. 11: 2508-2516. PMID 26575550 DOI: 10.1021/Acs.Jctc.5B00222 |
0.753 |
|
| 2015 |
Ritacco I, Russo N, Sicilia E. DFT Investigation of the Mechanism of Action of Organoiridium(III) Complexes As Anticancer Agents. Inorganic Chemistry. PMID 26492153 DOI: 10.1021/Acs.Inorgchem.5B01832 |
0.332 |
|
| 2015 |
Alberto ME, De Simone BC, Mazzone G, Sicilia E, Russo N. The heavy atom effect on Zn(ii) phthalocyanine derivatives: a theoretical exploration of the photophysical properties. Physical Chemistry Chemical Physics : Pccp. 17: 23595-601. PMID 26299352 DOI: 10.1039/C5Cp03833B |
0.374 |
|
| 2015 |
Ritacco I, Sicilia E, Shoeib T, Korany M, Russo N. Mass Spectrometric and Computational Investigation of the Protonated Carnosine-Carboplatin Complex Fragmentation. Inorganic Chemistry. 54: 7885-97. PMID 26238420 DOI: 10.1021/Acs.Inorgchem.5B00959 |
0.327 |
|
| 2015 |
Piazzetta P, Marino T, Russo N. The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical study. Physical Chemistry Chemical Physics : Pccp. 17: 14843-8. PMID 25980540 DOI: 10.1039/C4Cp05975A |
0.372 |
|
| 2015 |
Fortino M, Marino T, Russo N, Sicilia E. Mechanism of thyroxine deiodination by naphthyl-based iodothyronine deiodinase mimics and the halogen bonding role: a DFT investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 8554-60. PMID 25908549 DOI: 10.1002/Chem.201406466 |
0.412 |
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| 2015 |
Moustafa EM, Ritacco I, Sicilia E, Russo N, Shoeib T. Collision-induced dissociation products of the protonated dipeptide carnosine: structural elucidation, fragmentation pathways and potential energy surface analysis. Physical Chemistry Chemical Physics : Pccp. 17: 12673-82. PMID 25903223 DOI: 10.1039/C5Cp00958H |
0.341 |
|
| 2015 |
Piazzetta P, Marino T, Russo N. Theoretical investigation on the restoring step of the carbonic anhydrase catalytic cycle for natural and promiscuous substrates. Archives of Biochemistry and Biophysics. PMID 25849760 DOI: 10.1016/J.Abb.2015.03.022 |
0.304 |
|
| 2015 |
Pinto GP, Ribeiro AJ, Ramos MJ, Fernandes PA, Toscano M, Russo N. New insights in the catalytic mechanism of tyrosine ammonia-lyase given by QM/MM and QM cluster models. Archives of Biochemistry and Biophysics. PMID 25772386 DOI: 10.1016/J.Abb.2015.03.002 |
0.765 |
|
| 2015 |
Alberto ME, Pinto G, Russo N, Toscano M. Triesterase and promiscuous diesterase activities of a di-Co(II)-containing organophosphate degrading enzyme reaction mechanisms. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 3736-45. PMID 25582757 DOI: 10.1002/Chem.201405593 |
0.784 |
|
| 2015 |
Primikyri A, Mazzone G, Lekka C, Tzakos AG, Russo N, Gerothanassis IP. Understanding zinc(II) chelation with quercetin and luteolin: a combined NMR and theoretical study. The Journal of Physical Chemistry. B. 119: 83-95. PMID 25486072 DOI: 10.1021/Jp509752S |
0.324 |
|
| 2015 |
Fortino M, Marino T, Russo N. Theoretical study of silver-ion-mediated base pairs: the case of C-ag-C and C-ag-a systems. The Journal of Physical Chemistry. A. 119: 5153-7. PMID 25412013 DOI: 10.1021/Jp5096739 |
0.324 |
|
| 2015 |
Mazzone G, Malaj N, Galano A, Russo N, Toscano M. Antioxidant properties of several coumarin-chalcone hybrids from theoretical insights Rsc Advances. 5: 565-575. DOI: 10.1039/C4Ra11733F |
0.363 |
|
| 2015 |
Ribeiro AJM, Santos-Martins D, Russo N, Ramos MJ, Fernandes PA. Enzymatic Flexibility and Reaction Rate: A QM/MM Study of HIV-1 Protease Acs Catalysis. 5: 5617-5626. DOI: 10.1021/Acscatal.5B00759 |
0.339 |
|
| 2015 |
Piazzetta P, Marino T, Russo N, Salahub DR. Direct Hydrogenation of Carbon Dioxide by an Artificial Reductase Obtained by Substituting Rhodium for Zinc in the Carbonic Anhydrase Catalytic Center. A Mechanistic Study Acs Catalysis. 5: 5397-5409. DOI: 10.1021/Acscatal.5B00185 |
0.357 |
|
| 2015 |
Alberto ME, De Simone BC, Mazzone G, Marino T, Russo N. Photophysical properties of free and metallated meso-substituted tetrabenzotriazaporphyrin from density functional theory investigation Dyes and Pigments. 120: 335-339. DOI: 10.1016/J.Dyepig.2015.04.032 |
0.359 |
|
| 2015 |
Marino T, Russo N, Galano A. A deeper insight on the radical scavenger activity of two simple coumarins toward OOH radical Computational and Theoretical Chemistry. DOI: 10.1016/J.Comptc.2015.12.010 |
0.365 |
|
| 2015 |
Toscano M, Russo N. Soybean aglycones antioxidant activity. A theoretical investigation Computational and Theoretical Chemistry. DOI: 10.1016/J.Comptc.2015.11.008 |
0.367 |
|
| 2015 |
Mazzone G, Russo N, Toscano M. Antioxidant properties comparative study of natural hydroxycinnamic acids and structurally modified derivatives: Computational insights Computational and Theoretical Chemistry. DOI: 10.1016/J.Comptc.2015.10.011 |
0.389 |
|
| 2015 |
Di Santo E, Alberto ME, Russo N, Toscano M. Computational Investigation on the Mechanism of Amide Bond Formation by using Phosphine-Based Redox Catalysis Chemcatchem. 7: 2309-2312. DOI: 10.1002/Cctc.201500209 |
0.392 |
|
| 2014 |
Alberto ME, De Simone BC, Mazzone G, Quartarolo AD, Russo N. Theoretical Determination of Electronic Spectra and Intersystem Spin-Orbit Coupling: The Case of Isoindole-BODIPY Dyes. Journal of Chemical Theory and Computation. 10: 4006-13. PMID 26588544 DOI: 10.1021/Ct500426H |
0.367 |
|
| 2014 |
Alberto ME, Mazzone G, Quartarolo AD, Sousa FF, Sicilia E, Russo N. Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines. Journal of Computational Chemistry. 35: 2107-13. PMID 25178476 DOI: 10.1002/Jcc.23725 |
0.361 |
|
| 2014 |
Marino T, Galano A, Russo N. Radical scavenging ability of gallic acid toward OH and OOH radicals. Reaction mechanism and rate constants from the density functional theory. The Journal of Physical Chemistry. B. 118: 10380-9. PMID 25119432 DOI: 10.1021/Jp505589B |
0.325 |
|
| 2014 |
Piazzetta P, Marino T, Russo N. Insight into the promiscuous activity of human carbonic anhydrase against the cyanic acid substrate from a combined QM and QM/MM investigation. Physical Chemistry Chemical Physics : Pccp. 16: 16671-6. PMID 24995829 DOI: 10.1039/C4Cp02363C |
0.341 |
|
| 2014 |
Mazzone G, Alberto ME, Russo N, Sicilia E. Ab initio calculations on the (1)O2 quenching mechanism by trans-resveratrol. Physical Chemistry Chemical Physics : Pccp. 16: 12773-81. PMID 24836609 DOI: 10.1039/C4Cp00754A |
0.34 |
|
| 2014 |
Furia E, Marino T, Russo N. Insights into the coordination mode of quercetin with the Al(III) ion from a combined experimental and theoretical study. Dalton Transactions (Cambridge, England : 2003). 43: 7269-74. PMID 24686751 DOI: 10.1039/C4Dt00212A |
0.315 |
|
| 2014 |
Piazzetta P, Marino T, Russo N. Promiscuous ability of human carbonic anhydrase: QM and QM/MM investigation of carbon dioxide and carbodiimide hydration. Inorganic Chemistry. 53: 3488-93. PMID 24635411 DOI: 10.1021/Ic402932Y |
0.311 |
|
| 2014 |
Ricca C, Labat F, Russo N, Adamo C, Sicilia E. Oxidation of ethylbenzene to acetophenone with N-doped graphene: Insight from theory Journal of Physical Chemistry C. 118: 12275-12284. DOI: 10.1021/Jp502179N |
0.348 |
|
| 2014 |
Butera V, Russo N, Sicilia E. The role of chelating phosphine rhodium complexes in dehydrocoupling reactions of amine-boranes: A theoretical investigation attempting to rationalize the observed behaviors Acs Catalysis. 4: 1104-1113. DOI: 10.1021/Cs4012556 |
0.354 |
|
| 2013 |
Mazzone G, Toscano M, Russo N. Density functional predictions of antioxidant activity and UV spectral features of nasutin A, isonasutin, ellagic acid, and one of its possible derivatives. Journal of Agricultural and Food Chemistry. 61: 9650-7. PMID 24024615 DOI: 10.1021/Jf403262K |
0.396 |
|
| 2013 |
Ribeiro AJ, Alberto ME, Ramos MJ, Fernandes PA, Russo N. The catalytic mechanism of protein phosphatase 5 established by DFT calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14081-9. PMID 24014428 DOI: 10.1002/Chem.201301565 |
0.396 |
|
| 2013 |
Alberto ME, Marino T, Quartarolo AD, Russo N. Photophysical origin of the reduced photodynamic therapy activity of temocene compared to Foscan®: insights from theory. Physical Chemistry Chemical Physics : Pccp. 15: 16167-71. PMID 23985895 DOI: 10.1039/C3Cp52698D |
0.327 |
|
| 2013 |
Alberto ME, Iuga C, Quartarolo AD, Russo N. Bisanthracene bis(dicarboxylic imide)s as potential photosensitizers in photodynamic therapy: a theoretical investigation. Journal of Chemical Information and Modeling. 53: 2334-40. PMID 23899186 DOI: 10.1021/Ci4003365 |
0.399 |
|
| 2013 |
Mazzone G, Malaj N, Russo N, Toscano M. Density functional study of the antioxidant activity of some recently synthesized resveratrol analogues. Food Chemistry. 141: 2017-24. PMID 23870923 DOI: 10.1016/J.Foodchem.2013.05.071 |
0.404 |
|
| 2013 |
Alberto ME, Russo N, Sicilia E. EH3 (E = N, P, As) and H2 activation with N-heterocyclic silylene and germylene homologues. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 7835-46. PMID 23592434 DOI: 10.1002/Chem.201203736 |
0.33 |
|
| 2013 |
Brémond É, Alberto ME, Russo N, Ricci G, Ciofini I, Adamo C. Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT. Physical Chemistry Chemical Physics : Pccp. 15: 10019-27. PMID 23552406 DOI: 10.1039/C3Cp43784A |
0.353 |
|
| 2013 |
Alberto ME, Russo N, Grand A, Galano A. A physicochemical examination of the free radical scavenging activity of Trolox: mechanism, kinetics and influence of the environment. Physical Chemistry Chemical Physics : Pccp. 15: 4642-50. PMID 23423333 DOI: 10.1039/C3Cp43319F |
0.335 |
|
| 2013 |
Marino T, Russo N, Toscano M. Catalytic mechanism of the arylsulfatase promiscuous enzyme from Pseudomonas aeruginosa. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2185-92. PMID 23280779 DOI: 10.1002/Chem.201201943 |
0.39 |
|
| 2013 |
Marino T, Russo N, Toscano M. What occurs by replacing Mn2+ with Co2+ in human arginase I: first-principles computational analysis. Inorganic Chemistry. 52: 655-9. PMID 23273171 DOI: 10.1021/Ic301703T |
0.393 |
|
| 2013 |
Mazzone G, Russo N, Sicilia E. Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers Canadian Journal of Chemistry. 91: 902-906. DOI: 10.1139/Cjc-2012-0449 |
0.35 |
|
| 2012 |
Alberto ME, Marino T, Russo N, Sicilia E, Toscano M. The performance of density functional based methods in the description of selected biological systems and processes. Physical Chemistry Chemical Physics : Pccp. 14: 14943-53. PMID 23000885 DOI: 10.1039/C2Cp41836C |
0.377 |
|
| 2012 |
Ramos Sousa FF, Quartarolo AD, Sicilia E, Russo N. A time-dependent density functional study of a non-aromatic [1.1.1.1.1]-pentaphyrin and its lutetium complex. The Journal of Physical Chemistry. B. 116: 10816-23. PMID 22876744 DOI: 10.1021/Jp3068359 |
0.4 |
|
| 2012 |
Tiberti M, Papaleo E, Russo N, De Gioia L, Zampella G. Evidence for the formation of a Mo-H intermediate in the catalytic cycle of formate dehydrogenase. Inorganic Chemistry. 51: 8331-9. PMID 22800191 DOI: 10.1021/Ic300863D |
0.336 |
|
| 2012 |
Mangiatordi GF, Butera V, Russo N, Laage D, Adamo C. Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism. Physical Chemistry Chemical Physics : Pccp. 14: 10910-8. PMID 22706331 DOI: 10.1039/C2Cp23727J |
0.309 |
|
| 2012 |
Marino T, Soriano-Correa C, Russo N. Oxidation mechanism of methionine by HO• radical: a theoretical study. The Journal of Physical Chemistry. B. 116: 5349-54. PMID 22520018 DOI: 10.1021/Jp3000398 |
0.35 |
|
| 2012 |
Iuga C, Alvarez-Idaboy JR, Russo N. Antioxidant activity of trans-resveratrol toward hydroxyl and hydroperoxyl radicals: a quantum chemical and computational kinetics study. The Journal of Organic Chemistry. 77: 3868-77. PMID 22475027 DOI: 10.1021/Jo3002134 |
0.39 |
|
| 2012 |
Quartarolo AD, Chiodo SG, Russo N. A TDDFT investigation of bay substituted perylenediimides: absorption and intersystem crossing. Journal of Computational Chemistry. 33: 1091-100. PMID 22371335 DOI: 10.1002/Jcc.22914 |
0.375 |
|
| 2012 |
Marino T, Russo N, Toscano M, Pavelka M. Theoretical investigation on DNA/RNA base pairs mediated by copper, silver, and gold cations. Dalton Transactions (Cambridge, England : 2003). 41: 1816-23. PMID 22159156 DOI: 10.1039/C1Dt11028D |
0.349 |
|
| 2012 |
Mazzone G, Russo N, Sicilia E. Homogeneous gold catalysis: Hydration of 1,2-diphenylacetylene with methanol in aqueous media. A theoretical viewpoint Organometallics. 31: 3074-3080. DOI: 10.1021/Om2012369 |
0.357 |
|
| 2012 |
Michelini MDC, Russo N, Alcaro S, Wozniak LA. Theoretical and structural studies on mechanism of the Stec reaction Tetrahedron. 68: 5554-5563. DOI: 10.1016/J.Tet.2012.04.081 |
0.371 |
|
| 2012 |
Alberto ME, De Simone BC, Cospito S, Imbardelli D, Veltri L, Chidichimo G, Russo N. Experimental and theoretical characterization of a new synthesized extended viologen Chemical Physics Letters. 552: 141-145. DOI: 10.1016/J.Cplett.2012.09.042 |
0.363 |
|
| 2012 |
Gotsis HJ, Russo N, Sicilia E. Magnesium amidoborane monoammoniate: Plane-wave DFT calculations Chemical Physics Letters. 545: 26-28. DOI: 10.1016/J.Cplett.2012.06.062 |
0.364 |
|
| 2012 |
Alberto ME, Cosentino C, Russo N. Hydrolysis mechanism of anticancer Pd(II) complexes with coumarin derivatives: A theoretical investigation Structural Chemistry. 23: 831-839. DOI: 10.1007/S11224-011-9927-4 |
0.351 |
|
| 2012 |
de Simone BC, Quartarolo AD, Cospito S, Veltri L, Chidichimo G, Russo N. Theoretical and experimental investigation on the near-infrared and UV-vis spectral regions of a newly synthesized triarylamine electrochromic system Theoretical Chemistry Accounts. 131: 1-9. DOI: 10.1007/S00214-012-1225-8 |
0.351 |
|
| 2012 |
Marino T, Michelini MC, Russo N, Sicilia E, Toscano M. The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study Theoretical Chemistry Accounts. 131: 1141. DOI: 10.1007/S00214-012-1141-Y |
0.371 |
|
| 2012 |
Marino T, Pavelka M, Toscano M, Russo N. Structural and binding properties of metal ion chelators relevant to Alzheimer's disease. A theoretical investigation International Journal of Quantum Chemistry. 112: 2109-2114. DOI: 10.1002/Qua.23185 |
0.374 |
|
| 2011 |
Quartarolo AD, Russo N. A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution. Journal of Chemical Theory and Computation. 7: 1073-81. PMID 26606355 DOI: 10.1021/Ct2000974 |
0.37 |
|
| 2011 |
Garau C, Frontera A, Quiñonero D, Russo N, Deyà PM. RI-MP2 and MPWB1K Study of π-Anion-π' Complexes: MPWB1K Performance and Some Additivity Aspects. Journal of Chemical Theory and Computation. 7: 3012-3018. PMID 26605488 DOI: 10.1021/Ct200405W |
0.354 |
|
| 2011 |
Leopoldini M, Chiodo SG, Russo N, Toscano M. Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models. Journal of Chemical Theory and Computation. 7: 4218-33. PMID 26598362 DOI: 10.1021/Ct200572P |
0.388 |
|
| 2011 |
Butera V, Russo N, Sicilia E. Do rhodium bis(σ-amine-borane) complexes play a role as intermediates in dehydrocoupling reactions of amine-boranes? Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 14586-92. PMID 22106049 DOI: 10.1002/Chem.201102365 |
0.337 |
|
| 2011 |
Amata O, Marino T, Russo N, Toscano M. A proposal for mitochondrial processing peptidase catalytic mechanism. Journal of the American Chemical Society. 133: 17824-31. PMID 21988451 DOI: 10.1021/Ja207065V |
0.35 |
|
| 2011 |
Mazzone G, Russo N, Sicilia E. Dimethylplatinum(II) complexes: computational insights into Pt-C bond protonolysis. Inorganic Chemistry. 50: 10091-101. PMID 21939193 DOI: 10.1021/Ic201004N |
0.378 |
|
| 2011 |
Alberto ME, Butera V, Russo N. Which one among the Pt-containing anticancer drugs more easily forms monoadducts with G and A DNA bases? A comparative study among oxaliplatin, nedaplatin, and carboplatin. Inorganic Chemistry. 50: 6965-71. PMID 21702455 DOI: 10.1021/Ic200148N |
0.342 |
|
| 2011 |
Alberto ME, Leopoldini M, Russo N. Can human prolidase enzyme use different metals for full catalytic activity? Inorganic Chemistry. 50: 3394-403. PMID 21425789 DOI: 10.1021/Ic1022517 |
0.375 |
|
| 2011 |
Di Santo E, Santos M, Michelini MC, Marçalo J, Russo N, Gibson JK. Gas-phase reactions of the bare Th2+ and U2+ ions with small alkanes, CH4, C2H6, and C3H8: experimental and theoretical study of elementary organoactinide chemistry. Journal of the American Chemical Society. 133: 1955-70. PMID 21265548 DOI: 10.1021/Ja109621N |
0.348 |
|
| 2011 |
Amata O, Marino T, Russo N, Toscano M. Catalytic activity of a ζ-class zinc and cadmium containing carbonic anhydrase. Compared work mechanisms. Physical Chemistry Chemical Physics : Pccp. 13: 3468-77. PMID 21212893 DOI: 10.1039/C0Cp01053G |
0.351 |
|
| 2011 |
Lacaze-Dufaure C, Roques J, Mijoule C, Sicilia E, Russo N, Alexiev V, Mineva T. A DFT study of the NO adsorption on Pdn (n = 1-4) clusters Journal of Molecular Catalysis a-Chemical. 341: 28-34. DOI: 10.1016/J.Molcata.2011.03.020 |
0.313 |
|
| 2011 |
Leopoldini M, Russo N, Toscano M. The molecular basis of working mechanism of natural polyphenolic antioxidants Food Chemistry. 125: 288-306. DOI: 10.1016/J.Foodchem.2010.08.012 |
0.315 |
|
| 2011 |
Rutkowski PX, Michelini MC, Bray TH, Russo N, Marçalo J, Gibson JK. Hydration of gas-phase ytterbium ion complexes studied by experiment and theory Theoretical Chemistry Accounts. 129: 575-592. DOI: 10.1007/S00214-011-0900-5 |
0.364 |
|
| 2010 |
Quartarolo AD, Chiodo SG, Russo N. A Theoretical Study of Brominated Porphycenes: Electronic Spectra and Intersystem Spin-Orbit Coupling. Journal of Chemical Theory and Computation. 6: 3176-89. PMID 26616779 DOI: 10.1021/Ct100287G |
0.387 |
|
| 2010 |
Mazzone G, Russo N, Sicilia E. Gold(I)-Catalyzed Hydration of 1,2-Diphenylacetylene: Computational Insights. Journal of Chemical Theory and Computation. 6: 2782-9. PMID 26616079 DOI: 10.1021/Ct100254V |
0.358 |
|
| 2010 |
Alberto ME, Marino T, Ramos MJ, Russo N. Atomistic details of the Catalytic Mechanism of Fe(III)-Zn(II) Purple Acid Phosphatase. Journal of Chemical Theory and Computation. 6: 2424-33. PMID 26613496 DOI: 10.1021/Ct100187C |
0.403 |
|
| 2010 |
Berkovic AM, Gonzalez MC, Russo N, Michelini Mdel C, Pis Diez R, Mártire DO. Reduction of mercury(II) by the carbon dioxide radical anion: a theoretical and experimental investigation. The Journal of Physical Chemistry. A. 114: 12845-50. PMID 21086971 DOI: 10.1021/Jp106035M |
0.345 |
|
| 2010 |
Di Tommaso S, Tognetti V, Sicilia E, Adamo C, Russo N. Computational study of alkynes insertion into metal-hydride bonds catalyzed by bimetallic complexes. Inorganic Chemistry. 49: 9875-83. PMID 20883042 DOI: 10.1021/Ic100850F |
0.406 |
|
| 2010 |
Leopoldini M, Malaj N, Toscano M, Sindona G, Russo N. On the inhibitor effects of bergamot juice flavonoids binding to the 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) enzyme. Journal of Agricultural and Food Chemistry. 58: 10768-73. PMID 20843083 DOI: 10.1021/Jf102576J |
0.314 |
|
| 2010 |
Leopoldini M, Russo N, Toscano M. Favored reaction mechanism of calcium-dependent phospholipase A(2). Insights from density functional exploration. The Journal of Physical Chemistry. B. 114: 11584-93. PMID 20718411 DOI: 10.1021/Jp1003819 |
0.391 |
|
| 2010 |
Leopoldini M, Rondinelli F, Russo N, Toscano M. Pyranoanthocyanins: a theoretical investigation on their antioxidant activity. Journal of Agricultural and Food Chemistry. 58: 8862-71. PMID 20681674 DOI: 10.1021/Jf101693K |
0.391 |
|
| 2010 |
Alberto ME, Mazzone G, Russo N, Sicilia E. The mutual influence of non-covalent interactions in pi-electron deficient cavities: the case of anion recognition by tetraoxacalix[2]arene[2]triazine. Chemical Communications (Cambridge, England). 46: 5894-6. PMID 20617263 DOI: 10.1039/C0Cc01083A |
0.317 |
|
| 2010 |
Chiodo SG, Leopoldini M, Russo N, Toscano M. The inactivation of lipid peroxide radical by quercetin. A theoretical insight. Physical Chemistry Chemical Physics : Pccp. 12: 7662-70. PMID 20596589 DOI: 10.1039/B924521A |
0.375 |
|
| 2010 |
Larrucea J, Rezabal E, Marino T, Russo N, Ugalde JM. Ab initio study of microsolvated Al3+-aromatic amino acid complexes. The Journal of Physical Chemistry. B. 114: 9017-22. PMID 20560606 DOI: 10.1021/Jp101874P |
0.328 |
|
| 2010 |
Michelini Mdel C, Marçalo J, Russo N, Gibson JK. Gas-phase reactions of uranate ions, UO(2)(-), UO(3)(-), UO(4)(-), and UO(4)H(-), with methanol: a convergence of experiment and theory. Inorganic Chemistry. 49: 3836-50. PMID 20235584 DOI: 10.1021/Ic902550G |
0.393 |
|
| 2010 |
Chowdhury S, Himo F, Russo N, Sicilia E. Mechanistic investigation of the hydrogenation of O(2) by a transfer hydrogenation catalyst. Journal of the American Chemical Society. 132: 4178-90. PMID 20218699 DOI: 10.1021/Ja908453K |
0.319 |
|
| 2010 |
Mineva T, Russo N. Atomic Fukui indices and orbital hardnesses of adenine, thymine, uracil, guanine and cytosine from density functional computations Journal of Molecular Structure-Theochem. 943: 71-76. DOI: 10.1016/J.Theochem.2009.10.023 |
0.365 |
|
| 2010 |
Gotsis HJ, Russo N, Sicilia E. Density functional calculations of the electronic structure and magnetism of the different phases of BaFe2As2 Chemical Physics Letters. 498: 281-286. DOI: 10.1016/J.Cplett.2010.08.087 |
0.301 |
|
| 2010 |
Rivalta I, Mazzone G, Russo N, Sicilia E. The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study Chemical Physics Letters. 493: 87-93. DOI: 10.1016/J.Cplett.2010.05.033 |
0.302 |
|
| 2010 |
Chiodo SG, Russo N. DFT spin-orbit coupling between singlet and triplet excited states: A case of psoralen compounds Chemical Physics Letters. 490: 90-96. DOI: 10.1016/J.Cplett.2010.03.002 |
0.343 |
|
| 2010 |
Marino T, Mazzuca D, Russo N, Toscano M, Grand A. On the interaction of rubidium and cesium mono-, strontium and barium bi-cations with DNA and RNA bases. A theoretical study International Journal of Quantum Chemistry. 110: 138-147. DOI: 10.1002/Qua.22076 |
0.328 |
|
| 2009 |
Quartarolo AD, Sicilia E, Russo N. On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey. Journal of Chemical Theory and Computation. 5: 1849-57. PMID 26610009 DOI: 10.1021/Ct900199J |
0.389 |
|
| 2009 |
Rivalta I, Mazzone G, Russo N, Sicilia E. Adsorption of Ethylene, Vinyl, Acetic Acid, and Acetate Species on PdAu(111) and PdAu(100) Surface Alloys: A Cluster Model Study. Journal of Chemical Theory and Computation. 5: 1350-60. PMID 26609724 DOI: 10.1021/Ct9000137 |
0.314 |
|
| 2009 |
Di Santo E, Michelini MC, Russo N. Activation of ethane C-H and C-C bonds by gas phase Th+ and U+: a theoretical study. The Journal of Physical Chemistry. A. 113: 14699-705. PMID 20028168 DOI: 10.1021/Jp9048154 |
0.374 |
|
| 2009 |
Amata O, Marino T, Russo N, Toscano M. Human insulin-degrading enzyme working mechanism. Journal of the American Chemical Society. 131: 14804-11. PMID 19785409 DOI: 10.1021/Ja9037142 |
0.353 |
|
| 2009 |
Alberto ME, Lucas MF, Pavelka M, Russo N. The second-generation anticancer drug Nedaplatin: a theoretical investigation on the hydrolysis mechanism. The Journal of Physical Chemistry. B. 113: 14473-9. PMID 19778071 DOI: 10.1021/Jp9056835 |
0.381 |
|
| 2009 |
Gara PM, Bosio GN, Gonzalez MC, Russo N, Del Carmen Michelini M, Diez RP, Mártire DO. A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 8: 992-7. PMID 19582275 DOI: 10.1039/B900961B |
0.349 |
|
| 2009 |
Quartarolo AD, Lanzo I, Sicilia E, Russo N. Can phthalocyanines and their substituted alpha-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study. Physical Chemistry Chemical Physics : Pccp. 11: 4586-92. PMID 19475179 DOI: 10.1039/B819064J |
0.383 |
|
| 2009 |
Leopoldini M, Russo N, Toscano M. Determination of the catalytic pathway of a manganese arginase enzyme through density functional investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8026-36. PMID 19288480 DOI: 10.1002/Chem.200802252 |
0.406 |
|
| 2009 |
Lanzo I, Quartarolo AD, Russo N, Sicilia E. Can subpyriporphyrin and its boron complex be proposed as photosensitizers in photodynamic therapy ? A first principle time dependent study. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 8: 386-90. PMID 19255680 DOI: 10.1039/B817718J |
0.406 |
|
| 2009 |
Lucas MF, Pavelka M, Alberto ME, Russo N. Neutral and acidic hydrolysis reactions of the third generation anticancer drug oxaliplatin. The Journal of Physical Chemistry. B. 113: 831-8. PMID 19143575 DOI: 10.1021/Jp8086539 |
0.382 |
|
| 2009 |
Belcastro M, Marino T, Russo N, Toscano M. The role of glutathione in cadmium ion detoxification: coordination modes and binding properties--a density functional study. Journal of Inorganic Biochemistry. 103: 50-7. PMID 18951636 DOI: 10.1016/J.Jinorgbio.2008.09.002 |
0.367 |
|
| 2009 |
Chiodo SG, Russo N. One-electron spin-orbit contribution by effective nuclear charges. Journal of Computational Chemistry. 30: 832-9. PMID 18800377 DOI: 10.1002/Jcc.21113 |
0.352 |
|
| 2009 |
Santo ED, Michelini MdC, Russo N. Methane C−H Bond Activation by Gas-Phase Th+ and U+: Reaction Mechanisms and Bonding Analysis Organometallics. 28: 3716-3726. DOI: 10.1021/Om900156F |
0.39 |
|
| 2009 |
Mineva T, Alexiev V, Lacaze-Dufaure C, Sicilia E, Mijoule C, Russo N. Periodic density functional study of Rh and Pd interaction with the (100)MgO surface Journal of Molecular Structure-Theochem. 903: 59-66. DOI: 10.1016/J.Theochem.2009.01.025 |
0.354 |
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| 2009 |
Gotsis HJ, Rivalta I, Sicilia E, Russo N. Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations Chemical Physics Letters. 468: 162-165. DOI: 10.1016/J.Cplett.2008.11.077 |
0.304 |
|
| 2008 |
Chowdhury S, Rivalta I, Russo N, Sicilia E. Theoretical Investigation of the Mechanism of Acid-Catalyzed Oxygenation of a Pd(II)-Hydride To Produce a Pd(II)-Hydroperoxide. Journal of Chemical Theory and Computation. 4: 1283-1292. PMID 26631704 DOI: 10.1021/Ct8001442 |
0.354 |
|
| 2008 |
Lucas MF, Michelini MC, Russo N, Sicilia E. On the Nature of the CP Bond in Phosphaalkynes Journal of Chemical Theory and Computation. 4: 397-403. PMID 26620780 DOI: 10.1021/Ct700277W |
0.392 |
|
| 2008 |
Chiodo S, Rondinelli F, Russo N, Toscano M. On the Catalytic Role of Ge+ and Se+ in the Oxygen Transport Activation of N2O by CO Journal of Chemical Theory and Computation. 4: 316-321. PMID 26620663 DOI: 10.1021/Ct700184Q |
0.394 |
|
| 2008 |
Rondinelli F, Russo N, Toscano M. On the Pt+ and Rh+ Catalytic Activity in the Nitrous Oxide Reduction by Carbon Monoxide Journal of Chemical Theory and Computation. 4: 1886-1890. PMID 26620332 DOI: 10.1021/Ct800199B |
0.35 |
|
| 2008 |
Pucci D, Bellusci A, Bernardini S, Bloise R, Crispini A, Federici G, Liguori P, Lucas MF, Russo N, Valentini A. Bioactive fragments synergically involved in the design of new generation Pt(ii) and Pd(ii)-based anticancer compounds. Dalton Transactions (Cambridge, England : 2003). 5897-904. PMID 19082045 DOI: 10.1039/B808093C |
0.336 |
|
| 2008 |
Alikhani ME, Michelini Mdel C, Russo N, Silvi B. Topological analysis of the reaction of uranium ions (U+, U2+) with N2O in the gas phase. The Journal of Physical Chemistry. A. 112: 12966-74. PMID 18921990 DOI: 10.1021/Jp803269J |
0.358 |
|
| 2008 |
Alberto ME, Lucas MF, Pavelka M, Russo N. The degradation pathways in chloride medium of the third generation anticancer drug oxaliplatin. The Journal of Physical Chemistry. B. 112: 10765-8. PMID 18698718 DOI: 10.1021/Jp800476B |
0.315 |
|
| 2008 |
Leopoldini M, Chiodo SG, Toscano M, Russo N. Reaction mechanism of molybdoenzyme formate dehydrogenase. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8674-81. PMID 18671310 DOI: 10.1002/Chem.200800906 |
0.406 |
|
| 2008 |
Chuev GN, Fedorov MV, Chiodo S, Russo N, Sicilia E. Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. Journal of Computational Chemistry. 29: 2406-15. PMID 18452125 DOI: 10.1002/Jcc.20979 |
0.354 |
|
| 2008 |
Lanzo I, Russo N, Sicilia E. First-principle time-dependent study of magnesium-containing porphyrin-like compounds potentially useful for their application in photodynamic therapy. The Journal of Physical Chemistry. B. 112: 4123-30. PMID 18324806 DOI: 10.1021/Jp710880X |
0.373 |
|
| 2008 |
Mazzone G, Michelini Mdel C, Russo N, Sicilia E. Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase. Inorganic Chemistry. 47: 2083-8. PMID 18275138 DOI: 10.1021/Ic701789N |
0.318 |
|
| 2008 |
Chen SL, Marino T, Fang WH, Russo N, Himo F. Peptide hydrolysis by the binuclear zinc enzyme aminopeptidase from Aeromonas proteolytica: a density functional theory study. The Journal of Physical Chemistry. B. 112: 2494-500. PMID 18247603 DOI: 10.1021/Jp710035J |
0.337 |
|
| 2008 |
Caregnato P, Gara PM, Bosio GN, Gonzalez MC, Russo N, Michelini Mdel C, Martire DO. Theoretical and experimental investigation on the oxidation of gallic acid by sulfate radical anions. The Journal of Physical Chemistry. A. 112: 1188-94. PMID 18211035 DOI: 10.1021/Jp075464Z |
0.344 |
|
| 2008 |
Chiodo S, Russo N. Determination of spin-orbit coupling contributions in the framework of density functional theory. Journal of Computational Chemistry. 29: 912-20. PMID 17963223 DOI: 10.1002/Jcc.20847 |
0.334 |
|
| 2008 |
Mazzone G, Rivalta I, Russo N, Sicilia E. Interaction of CO with PdAu(111) and PdAu(100) Bimetallic Surfaces : A Theoretical Cluster Model Study Journal of Physical Chemistry C. 112: 6073-6081. DOI: 10.1021/Jp710915G |
0.349 |
|
| 2008 |
Chowdhury S, Rivalta I, Russo N, Sicilia E. The recognition of a new pathway for the reaction of molecular oxygen with a Pd(II)-hydride to produce a Pd(II)-hydroperoxide Chemical Physics Letters. 456: 41-46. DOI: 10.1016/J.Cplett.2008.03.013 |
0.372 |
|
| 2008 |
Leopoldini M, Marino T, Russo N, Toscano M. On the binding mode of urease active site inhibitors: A density functional study International Journal of Quantum Chemistry. 108: 2023-2029. DOI: 10.1002/Qua.21758 |
0.382 |
|
| 2007 |
Quartarolo AD, Russo N, Sicilia E, Lelj F. Absorption Spectra of the Potential Photodynamic Therapy Photosensitizers Texaphyrins Complexes: A Theoretical Analysis. Journal of Chemical Theory and Computation. 3: 860-869. PMID 26627405 DOI: 10.1021/Ct600376H |
0.38 |
|
| 2007 |
Tommaso SD, Marino T, Rondinelli F, Russo N, Toscano M. CO2 Activation by Nb(+) and NbO(+) in the Gas Phase. A Case of Two-State Reactivity Process. Journal of Chemical Theory and Computation. 3: 811-815. PMID 26627400 DOI: 10.1021/Ct700014K |
0.354 |
|
| 2007 |
Pavelka M, Lucas MF, Russo N. On the hydrolysis mechanism of the second-generation anticancer drug carboplatin. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 10108-16. PMID 17896336 DOI: 10.1002/Chem.200700887 |
0.39 |
|
| 2007 |
Leopoldini M, Russo N, Toscano M. A comparative study of the antioxidant power of flavonoid catechin and its planar analogue. Journal of Agricultural and Food Chemistry. 55: 7944-9. PMID 17708650 DOI: 10.1021/Jf070449C |
0.397 |
|
| 2007 |
Rondinelli F, Russo N, Toscano M. On the origin of the different performance of iron and manganese monocations in catalyzing the nitrous oxide reduction by carbon oxide. Inorganic Chemistry. 46: 7489-93. PMID 17676731 DOI: 10.1021/Ic7007045 |
0.329 |
|
| 2007 |
Leopoldini M, Russo N, Toscano M. Which one among Zn(II), Co(II), Mn(II), and Fe(II) is the most efficient ion for the methionine aminopeptidase catalyzed reaction? Journal of the American Chemical Society. 129: 7776-84. PMID 17523636 DOI: 10.1021/Ja068168T |
0.354 |
|
| 2007 |
Romeo R, D'Amico G, Sicilia E, Russo N, Rizzato S. beta-Hydrogen Kinetic Effect. Journal of the American Chemical Society. 129: 5744-55. PMID 17408271 DOI: 10.1021/Ja0702162 |
0.375 |
|
| 2007 |
Michelini Mdel C, Russo N, Sicilia E. Gas-phase chemistry of actinides ions: new insights into the reaction of UO+ and UO2+ with water. Journal of the American Chemical Society. 129: 4229-39. PMID 17371020 DOI: 10.1021/Ja065683I |
0.414 |
|
| 2007 |
Marino T, Russo N, Toscano M. On the copper(II) ion coordination by prion protein HGGGW pentapeptide model. The Journal of Physical Chemistry. B. 111: 635-40. PMID 17228921 DOI: 10.1021/Jp065296V |
0.329 |
|
| 2007 |
Leopoldini M, Russo N, Toscano M. The preferred reaction path for the oxidation of methanol by PQQ-containing methanol dehydrogenase: addition-elimination versus hydride-transfer mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2109-17. PMID 17149777 DOI: 10.1002/Chem.200601123 |
0.364 |
|
| 2007 |
Mazzuca D, Marino T, Russo N, Toscano M. A theoretical study on tautomerization processes of dehydrated and monohydrated cytosine Journal of Molecular Structure-Theochem. 811: 161-167. DOI: 10.1016/J.Theochem.2007.02.026 |
0.371 |
|
| 2007 |
Chowdhury S, Rivalta I, Russo N, Sicilia E. On the insertion mechanism of molecular oxygen into a Pd(II) H bond. Something to add Chemical Physics Letters. 443: 183-189. DOI: 10.1016/J.Cplett.2007.06.073 |
0.383 |
|
| 2007 |
Gotsis HJ, Rivalta I, Sicilia E, Russo N. Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces Chemical Physics Letters. 442: 105-109. DOI: 10.1016/J.Cplett.2007.05.064 |
0.321 |
|
| 2007 |
Leopoldini M, Marino T, Michelini MdC, Rivalta I, Russo N, Sicilia E, Toscano M. The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes Theoretical Chemistry Accounts. 117: 765-779. DOI: 10.1007/S00214-006-0199-9 |
0.336 |
|
| 2007 |
Marino T, Mazzuca D, Toscano M, Russo N, Grand A. Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases International Journal of Quantum Chemistry. 107: 311-317. DOI: 10.1002/Qua.21194 |
0.325 |
|
| 2007 |
Chiodo S, Chuev GN, Erofeeva SE, Fedorov MV, Russo N, Sicilia E. Comparative Study of Electrostatic Solvent Response by RISM and PCM Methods International Journal of Quantum Chemistry. 107: 265-274. DOI: 10.1002/Qua.21188 |
0.352 |
|
| 2006 |
Marino T, Toscano M, Russo N, Grand A. Structural and electronic characterization of the complexes obtained by the interaction between bare and hydrated first-row transition-metal ions (Mn(2+), Fe(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+)) and glycine. The Journal of Physical Chemistry. B. 110: 24666-73. PMID 17134229 DOI: 10.1021/Jp0645972 |
0.324 |
|
| 2006 |
Chiodo S, Rivalta I, Michelini Mdel C, Russo N, Sicilia E, Ugalde JM. Activation of methane by the iron dimer cation. A theoretical study. The Journal of Physical Chemistry. A. 110: 12501-11. PMID 17091956 DOI: 10.1021/Jp064611A |
0.399 |
|
| 2006 |
Chiodo S, Russo N, Sicilia E. LANL2DZ basis sets recontracted in the framework of density functional theory. The Journal of Chemical Physics. 125: 104107. PMID 16999515 DOI: 10.1063/1.2345197 |
0.358 |
|
| 2006 |
Leopoldini M, Russo N, Chiodo S, Toscano M. Iron chelation by the powerful antioxidant flavonoid quercetin. Journal of Agricultural and Food Chemistry. 54: 6343-51. PMID 16910729 DOI: 10.1021/Jf060986H |
0.341 |
|
| 2006 |
Quartarolo AD, Russo N, Sicilia E. Structures and electronic absorption spectra of a recently synthesised class of photodynamic therapy agents. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 6797-803. PMID 16858734 DOI: 10.1002/Chem.200501636 |
0.383 |
|
| 2006 |
Mazzuca D, Russo N, Toscano M, Grand A. On the interaction of bare and hydrated aluminum ion with nucleic acid bases (U, T, C, A, G) and monophosphate nucleotides (UMP, dTMP, dCMP, dAMP, dGMP). The Journal of Physical Chemistry. B. 110: 8815-24. PMID 16640440 DOI: 10.1021/Jp055223W |
0.326 |
|
| 2006 |
Petit L, Quartarolo A, Adamo C, Russo N. Spectroscopic properties of porphyrin-like photosensitizers: insights from theory. The Journal of Physical Chemistry. B. 110: 2398-404. PMID 16471831 DOI: 10.1021/Jp055016W |
0.376 |
|
| 2006 |
Leopoldini M, Russo N, Toscano M. Role of the metal ion in formyl-peptide bond hydrolysis by a peptide deformylase active site model. The Journal of Physical Chemistry. B. 110: 1063-72. PMID 16471643 DOI: 10.1021/Jp054923Y |
0.348 |
|
| 2006 |
Leopoldini M, Russo N, Toscano M, Dulak M, Wesolowski TA. Mechanism of nitrate reduction by Desulfovibrio desulfuricans nitrate reductase--a theoretical investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2532-41. PMID 16411255 DOI: 10.1002/Chem.200500790 |
0.403 |
|
| 2006 |
Michelini Mdel C, Russo N, Sicilia E. How can uranium ions (U+, U2+) activate the O-H bond of water in the gas phase? Angewandte Chemie (International Ed. in English). 45: 1095-9. PMID 16389597 DOI: 10.1002/Anie.200501931 |
0.306 |
|
| 2006 |
Rivalta I, Russo N, Sicilia E. Methane activation by chromium oxide cations in the gas phase: a theoretical study. Journal of Computational Chemistry. 27: 174-87. PMID 16323159 DOI: 10.1002/Jcc.20335 |
0.415 |
|
| 2006 |
Rivalta I, Russo N, Sicilia E. A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation Journal of Molecular Structure-Theochem. 762: 25-31. DOI: 10.1016/J.Theochem.2005.09.024 |
0.408 |
|
| 2006 |
Chiodo S, Gotsis HJ, Russo N, Sicilia E. OsB2 and RuB2, ultra-incompressible, hard materials: First-principles electronic structure calculations Chemical Physics Letters. 425: 311-314. DOI: 10.1016/J.Cplett.2006.05.055 |
0.339 |
|
| 2006 |
Chuev GN, Chiodo S, Erofeeva SE, Fedorov M, Russo N, Sicilia E. A quasilinear RISM approach for the computation of solvation free energy of ionic species Chemical Physics Letters. 418: 485-489. DOI: 10.1016/J.Cplett.2005.10.117 |
0.344 |
|
| 2006 |
Rondinelli F, Russo N, Toscano M. CO2 Activation by Zr+ and ZrO+ in Gas Phase Theoretical Chemistry Accounts. 115: 434-440. DOI: 10.1007/S00214-006-0124-2 |
0.369 |
|
| 2006 |
Belcastro M, Marino T, Russo N, Toscano M. Structural and Electronic Characterization of Antioxidants from Marine Organisms Theoretical Chemistry Accounts. 115: 361-369. DOI: 10.1007/S00214-006-0077-5 |
0.382 |
|
| 2005 |
Petit L, Adamo C, Russo N. Absorption spectra of first-row transition metal complexes of bacteriochlorins: a theoretical analysis. The Journal of Physical Chemistry. B. 109: 12214-21. PMID 16852506 DOI: 10.1021/Jp050667D |
0.382 |
|
| 2005 |
Troganis AN, Sicilia E, Barbarossou K, Gerothanassis IP, Russo N. Solvation properties of N-substituted cis and trans amides are not identical: significant enthalpy and entropy changes are revealed by the use of variable temperature 1H NMR in aqueous and chloroform solutions and ab initio calculations. The Journal of Physical Chemistry. A. 109: 11878-84. PMID 16366639 DOI: 10.1021/Jp0537557 |
0.332 |
|
| 2005 |
Martinez M, del Carmen Michelini M, Rivalta I, Russo N, Sicilia E. Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study. Inorganic Chemistry. 44: 9807-16. PMID 16363850 DOI: 10.1021/Ic051281K |
0.364 |
|
| 2005 |
Michelini Mdel C, Russo N, Alikhani ME, Silvi B. Energetic and topological analyses of the oxidation reaction between Mo(n) (n = 1, 2) and N2O. Journal of Computational Chemistry. 26: 1284-93. PMID 15981256 DOI: 10.1002/Jcc.20269 |
0.393 |
|
| 2005 |
Marino T, Russo N, Toscano M. A comparative study of the catalytic mechanisms of the zinc and cadmium containing carbonic anhydrase. Journal of the American Chemical Society. 127: 4242-53. PMID 15783206 DOI: 10.1021/Ja045546Q |
0.337 |
|
| 2005 |
Belcastro M, Marino T, Russo N, Toscano M. Interaction of cysteine with Cu2+ and group IIb (Zn2+, Cd2+, Hg2+) metal cations: a theoretical study. Journal of Mass Spectrometry : Jms. 40: 300-6. PMID 15685654 DOI: 10.1002/Jms.755 |
0.332 |
|
| 2005 |
Chiodo S, Russo N, Sicilia E. Newly developed basis sets for density functional calculations. Journal of Computational Chemistry. 26: 175-84. PMID 15586396 DOI: 10.1002/Jcc.20144 |
0.369 |
|
| 2004 |
Michelini Mdel C, Russo N, Sicilia E. Density functional study of ammonia activation by late first-row transition metal cations. Inorganic Chemistry. 43: 4944-52. PMID 15285671 DOI: 10.1021/Ic049696D |
0.416 |
|
| 2004 |
Michelini Mdel C, Russo N, Alikhani ME, Silvi B. Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules. Journal of Computational Chemistry. 25: 1647-55. PMID 15264258 DOI: 10.1002/Jcc.20087 |
0.324 |
|
| 2004 |
Putz MV, Russo N, Sicilia E. On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. Journal of Computational Chemistry. 25: 994-1003. PMID 15027111 DOI: 10.1002/Jcc.20027 |
0.333 |
|
| 2004 |
Marino T, Russo N, Sicilia E. Combined molecular mechanics, molecular dynamics and quantum mechanical study of (+)-multifidene structure and conformation Chemistry and Ecology. 20: 157-165. DOI: 10.1080/02757540410001690324 |
0.332 |
|
| 2004 |
Belcastro M, Marino T, Russo N, Sicilia E. Structure and coordination modes in the interaction between Cd2+ and 3-mercaptopropionic acid Journal of Physical Chemistry A. 108: 8407-8410. DOI: 10.1021/Jp047867U |
0.366 |
|
| 2004 |
Leopoldini M, Marino T, Russo N, Toscano M. Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism Journal of Physical Chemistry A. 108: 4916-4922. DOI: 10.1021/Jp037247D |
0.387 |
|
| 2004 |
Chiodo S, Kondakova O, Michelini MdC, Russo N, Sicilia E, Irigoras A, Ugalde JM. Theoretical Study of Two-State Reactivity of Transition Metal Cations: The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane The Journal of Physical Chemistry A. 108: 1069-1081. DOI: 10.1021/Jp036558L |
0.399 |
|
| 2004 |
Leopoldini M, Pitarch IP, Russo N, Toscano M. Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study Journal of Physical Chemistry A. 108: 92-96. DOI: 10.1021/Jp035901J |
0.413 |
|
| 2004 |
Sicilia E, Russo N. Structures, harmonic vibrational frequencies and interconversion potential energy profile of Ni+(C2H2)2 complexes Journal of Molecular Structure-Theochem. 709: 167-170. DOI: 10.1016/J.Theochem.2003.10.081 |
0.344 |
|
| 2004 |
Leopoldini M, Marino T, Russo N, Toscano M. Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent Theoretical Chemistry Accounts. 111: 210-216. DOI: 10.1007/S00214-003-0544-1 |
0.351 |
|
| 2004 |
Marino T, Toscano M, Russo N, Grand A. Gas-phase interaction between DNA and RNA bases and copper (II) ion: A density functional study International Journal of Quantum Chemistry. 98: 347-354. DOI: 10.1002/Qua.20069 |
0.31 |
|
| 2003 |
Alcaro S, Marino T, Ortuso F, Russo N. Theoretical comparison between structural and dynamical features of Dolastatins 11 and 12 antineoplastic depsipeptides. Sar and Qsar in Environmental Research. 14: 475-84. PMID 14758989 DOI: 10.1080/10629360310001624042 |
0.321 |
|
| 2003 |
Chiodo S, Kondakova O, Michelini Mdel C, Russo N, Sicilia E. Reaction of bare VO+ and FeO+ with ammonia: a theoretical point of view. Inorganic Chemistry. 42: 8773-82. PMID 14686857 DOI: 10.1021/ic0348650 |
0.31 |
|
| 2003 |
Russo N, Toscano M, Grand A. Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases. Journal of Mass Spectrometry : Jms. 38: 265-70. PMID 12644987 DOI: 10.1002/Jms.436 |
0.312 |
|
| 2003 |
Chuev GN, Fedorov MV, Russo N. Density functional study of polarons and bipolarons in polar liquids Physical Review B. 67. DOI: 10.1103/Physrevb.67.125103 |
0.355 |
|
| 2003 |
Russo N, Toscano M, Grand A. Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic Acid Bases. A Theoretical Determination Journal of Physical Chemistry A. 107: 11533-11538. DOI: 10.1021/Jp0358681 |
0.331 |
|
| 2003 |
Putz MV, Russo N, Sicilia E. Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation Journal of Physical Chemistry A. 107: 5461-5465. DOI: 10.1021/Jp027492H |
0.315 |
|
| 2003 |
Michelini MdC, Sicilia E, Russo N, Alikhani ME, Silvi B. Topological analysis of the reaction of Mn+ (7S,5S) with H2O, NH3, and CH4 molecules Journal of Physical Chemistry A. 107: 4862-4868. DOI: 10.1021/Jp027344R |
0.387 |
|
| 2003 |
Marino T, Russo N, Toscano M. Interaction of Li+, Na+, and K+ with the Proline Amino Acid. Complexation Modes, Potential Energy Profiles, and Metal Ion Affinities Journal of Physical Chemistry B. 107: 2588-2594. DOI: 10.1021/Jp027063J |
0.351 |
|
| 2003 |
Irigoras A, Michelini MdC, Sicilia E, Russo N, Mercero JM, Ugalde JM. The electronic states of Fe2+ Chemical Physics Letters. 376: 310-317. DOI: 10.1016/S0009-2614(03)00988-6 |
0.361 |
|
| 2003 |
Chuev GN, Russo N. Density functional theory of bipolarons in polar liquids Chemical Physics Letters. 368: 53-58. DOI: 10.1016/S0009-2614(02)01822-5 |
0.304 |
|
| 2002 |
Marino T, Russo N, Toscano M. Interaction of Cu(+) and Cu(2+) ions with alpha-alanine. A density functional study. Journal of Mass Spectrometry : Jms. 37: 786-91. PMID 12203672 DOI: 10.1002/Jms.331 |
0.304 |
|
| 2002 |
De Luca G, Sicilia E, Russo N, Mineva T. On the hardness evaluation in solvent for neutral and charged systems. Journal of the American Chemical Society. 124: 1494-9. PMID 11841320 DOI: 10.1021/Ja0116977 |
0.339 |
|
| 2002 |
Sicilia E, Russo N. Theoretical study of ammonia and methane activation by first-row transition metal cations M(+) (M = Ti, V, Cr). Journal of the American Chemical Society. 124: 1471-80. PMID 11841317 DOI: 10.1021/Ja0112487 |
0.364 |
|
| 2002 |
Michelini MDC, Russo N, Sicilia E. Insertion Reaction of Mn+ Bare Metal Cation into the N−H and C−H Bonds of Ammonia and Methane Journal of Physical Chemistry A. 106: 8937-8944. DOI: 10.1021/Jp0261096 |
0.402 |
|
| 2002 |
Luca GD, Pullumbi P, Russo N. Density functional theory calculations of Henry's constant for N2, O2 and Ar molecules in Ca-A and Ca-LSX zeolites Studies in Surface Science and Catalysis. 142: 2003-2010. DOI: 10.1016/S0167-2991(02)80380-9 |
0.314 |
|
| 2002 |
Russo N, Sicilia E, Toscano M, Grand A. On the interaction between manganese cation (Mn2+) and the nucleic acid bases (T, U, C, A, G) in the gas phase International Journal of Quantum Chemistry. 90: 903-909. DOI: 10.1002/Qua.954 |
0.368 |
|
| 2001 |
Marino T, Russo N, Toscano M. Potential energy surfaces for the gas-phase interaction between alpha-alanine and alkali metal Ions (Li+, Na+, K+). A density functional study. Inorganic Chemistry. 40: 6439-43. PMID 11720499 DOI: 10.1021/Ic010196J |
0.375 |
|
| 2001 |
Russo N, Toscano M, Grand A. Bond energies and attachments sites of sodium and potassium cations to DNA and RNA nucleic acid bases in the gas phase. Journal of the American Chemical Society. 123: 10272-9. PMID 11603977 DOI: 10.1021/Ja010660J |
0.374 |
|
| 2001 |
Russo N, Sicilia E. Reaction of SC+(1D,3D) with H2O, NH3, and CH4: a density functional study. Journal of the American Chemical Society. 123: 2588-96. PMID 11456928 DOI: 10.1021/Ja000658C |
0.383 |
|
| 2001 |
Marino T, Russo N, Tocci E, Toscano M. Density functional computations of proton affinity and gas-phase basicity of proline. Journal of Mass Spectrometry : Jms. 36: 301-5. PMID 11312522 DOI: 10.1002/Jms.134 |
0.349 |
|
| 2001 |
Marino T, Russo N. On the fragmentation pathway of the ionized enol of glycine in the gas phase. Rapid Communications in Mass Spectrometry : Rcm. 15: 541-5. PMID 11312502 DOI: 10.1002/Rcm.268 |
0.378 |
|
| 2001 |
Sicilia E, De Luca G, Chiodo S, Russo N, Calaminici P, Koster AM, Jug K. Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 14N quadrupole moments Molecular Physics. 99: 1039-1051. DOI: 10.1080/00268970110042820 |
0.352 |
|
| 2001 |
Calaminici P, Köster AM, Carrington T, Roy PN, Russo N, Salahub DR. V3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Journal of Chemical Physics. 114: 4036-4044. DOI: 10.1063/1.1337859 |
0.373 |
|
| 2001 |
Mineva T, Russo N, Freund H. CO Interaction with Small Rhodium Clusters from Density Functional Theory: Spectroscopic Properties and Bonding Analysis Journal of Physical Chemistry A. 105: 10723-10730. DOI: 10.1021/Jp0116398 |
0.345 |
|
| 2001 |
Russo N, Toscano M, Grand A. Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data Journal of Physical Chemistry B. 105: 4735-4741. DOI: 10.1021/Jp004583A |
0.324 |
|
| 2001 |
Mineva T, Parvanov V, Petrov I, Neshev aN, Russo N. Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic Valences Journal of Physical Chemistry A. 105: 1959-1967. DOI: 10.1021/Jp003458W |
0.372 |
|
| 2001 |
and ES, Russo N, Mineva T. Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO Journal of Physical Chemistry A. 105: 442-450. DOI: 10.1021/Jp002350D |
0.383 |
|
| 2001 |
Torras J, Lacaze-Dufaure C, Russo N, Ricart JM. Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree–Fock and density functional study Journal of Molecular Catalysis a-Chemical. 167: 109-113. DOI: 10.1016/S1381-1169(00)00497-0 |
0.326 |
|
| 2001 |
Russo N, Sicilia E, Toscano M, Grand A. Theoretical prediction of nuclear quadrupole coupling constants of DNA and RNA nucleic acid bases Journal of Molecular Structure. 563: 125-134. DOI: 10.1016/S0022-2860(00)00872-3 |
0.318 |
|
| 2001 |
Marino T, Russo N, Tocci E, Toscano M. Molecular dynamics, density functional and second-order Møller–Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution Theoretical Chemistry Accounts. 107: 8-14. DOI: 10.1007/S002140100291 |
0.336 |
|
| 2001 |
Marino T, Russo N, Tocci E, Toscano M. Gas-phase acidity of proline from density functional computations International Journal of Quantum Chemistry. 84: 264-268. DOI: 10.1002/Qua.1330 |
0.332 |
|
| 2001 |
Lacaze-Dufour C, Mineva T, Russo N. Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer International Journal of Quantum Chemistry. 85: 162-170. DOI: 10.1002/Qua.1083 |
0.364 |
|
| 2001 |
Lacaze-Dufaure C, Mineva T, Russo N. On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 Journal of Computational Chemistry. 22: 1557-1564. DOI: 10.1002/Jcc.1109 |
0.365 |
|
| 2001 |
Marino T, Russo N, Sicilia E, Toscano M. Tautomeric equilibria of 2‐ and 4‐thiouracil in gas phase and in solvent: A density functional study International Journal of Quantum Chemistry. 82: 44-52. DOI: 10.1002/1097-461X(2001)82:1<44::Aid-Qua1020>3.0.Co;2-6 |
0.322 |
|
| 2000 |
Russo N, Toscano M, Uccella N. Semiempirical molecular modeling into quercetin reactive site: structural, conformational, and electronic features. Journal of Agricultural and Food Chemistry. 48: 3232-7. PMID 10956096 DOI: 10.1021/Jf990469H |
0.356 |
|
| 2000 |
Marino T, Russo N, Toscano M. Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine. Journal of Inorganic Biochemistry. 79: 179-85. PMID 10830864 DOI: 10.1016/S0162-0134(99)00242-1 |
0.318 |
|
| 2000 |
Russo N, Toscano M, Grand aA, Mineva T. Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices Journal of Physical Chemistry A. 104: 4017-4021. DOI: 10.1021/Jp991949E |
0.373 |
|
| 2000 |
Luca GD, Marino T, Mineva T, Russo N, Toscano M. Conformational behaviour of 1,4-dihydronicotinamide and protonated nicotinamide in vacuo and in solvent: a density functional study ☆ Journal of Molecular Structure-Theochem. 501: 215-220. DOI: 10.1016/S0166-1280(99)00432-7 |
0.325 |
|
| 2000 |
Marino T, Russo N, Sicilia E, Toscano M, Mineva T. Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry? Advances in Quantum Chemistry. 36: 93-120. DOI: 10.1016/S0065-3276(08)60480-3 |
0.326 |
|
| 2000 |
Mineva T, Russo N, Toscano M. Odd–even alternation of global hardnesses in the Nan (n=2–9) clusters International Journal of Quantum Chemistry. 80: 105-109. DOI: 10.1002/1097-461X(2000)80:2<105::Aid-Qua5>3.0.Co;2-K |
0.34 |
|
| 2000 |
Russo N, Toscano M, Grand A. Theoretical Determination of Electron Affinity and Ionization Potential of DNA and RNA Bases Journal of Computational Chemistry. 21: 1243-1250. DOI: 10.1002/1096-987X(20001115)21:14<1243::Aid-Jcc3>3.0.Co;2-M |
0.355 |
|
| 1999 |
Topol IA, Burt SK, Russo N, Toscano M. Theoretical calculations of glycine and alanine gas-phase acidities. Journal of the American Society For Mass Spectrometry. 10: 318-22. PMID 10197352 DOI: 10.1016/S1044-0305(98)00160-3 |
0.344 |
|
| 1999 |
Mele F, Russo N, Rubio J, Toscano M. The aluminium–acetylene interaction: structure, coordination modes, vibrational frequencies and hyperfine coupling constants. The density functional point of view Journal of Molecular Structure-Theochem. 466: 77-84. DOI: 10.1016/S0166-1280(98)00339-X |
0.352 |
|
| 1999 |
Mineva T, Russo N, Sicilia E, Toscano M. Gas-phase properties and Fukui indices of sulfine (CH2SO). Potential energy surface and maximum hardness principle for its protonation process. A density functional study Theoretical Chemistry Accounts. 101: 388-395. DOI: 10.1007/S002140050456 |
0.406 |
|
| 1998 |
Mineva T, Sicilia aE, Russo N. Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle Journal of the American Chemical Society. 120: 9053-9058. DOI: 10.1021/Ja974149V |
0.412 |
|
| 1998 |
Topol IA, Burt SK, Toscano M, Russo N. Protonation of glycine and alanine: proton affinities, intrinsic basicities and proton transfer path Journal of Molecular Structure-Theochem. 430: 41-49. DOI: 10.1016/S0166-1280(98)90213-5 |
0.349 |
|
| 1998 |
Mineva T, Neshev N, Russo N, Sicilia E, Toscano M. Density functional orbital reactivity indices. Fundamentals and applications Advances in Quantum Chemistry. 33: 273-292. DOI: 10.1016/S0065-3276(08)60440-2 |
0.317 |
|
| 1998 |
Mele F, Russo N, Illas F. Theoretical study of the interaction of alkali-metal atoms with CO2 Chemical Physics Letters. 295: 409-415. DOI: 10.1016/S0009-2614(98)00995-6 |
0.327 |
|
| 1998 |
Russo N, Toscano M, Grand A, Jolibois F. Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory Journal of Computational Chemistry. 19: 989-1000. DOI: 10.1002/(Sici)1096-987X(19980715)19:9<989::Aid-Jcc1>3.0.Co;2-F |
0.379 |
|
| 1998 |
Mineva T, Russo N, Sicilia E. Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method Journal of Computational Chemistry. 19: 290-299. DOI: 10.1002/(Sici)1096-987X(199802)19:3<290::Aid-Jcc3>3.0.Co;2-O |
0.398 |
|
| 1997 |
Mineva T, Russo N, Sicilia E, Toscano M. Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X = O, S, Se, Te) Journal of the Chemical Society, Faraday Transactions. 93: 3309-3312. DOI: 10.1039/A608561J |
0.382 |
|
| 1997 |
Abashkin YG, Burt SK, Russo N. Density Functional Study of the Mechanisms and the Potential Energy Surfaces of MCH2+ + H2 Reactions. The Case of Cobalt and Rhodium (M = Co, Rh) Journal of Physical Chemistry A. 101: 8085-8093. DOI: 10.1021/Jp970611M |
0.356 |
|
| 1997 |
Torras J, Toscano M, Ricart JM, Russo N. Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag(100) surfaces Journal of Molecular Catalysis a-Chemical. 119: 387-392. DOI: 10.1016/S1381-1169(96)00502-X |
0.362 |
|
| 1997 |
Mineva T, Russo N. Solvent Effects Computed With The Gaussian Density Functional Method International Journal of Quantum Chemistry. 61: 665-671. DOI: 10.1002/(Sici)1097-461X(1997)61:4<665::Aid-Qua8>3.0.Co;2-U |
0.355 |
|
| 1997 |
Sicilia E, Toscano M, Mineva T, Russo N. Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet‐triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems International Journal of Quantum Chemistry. 61: 571-577. DOI: 10.1002/(Sici)1097-461X(1997)61:3<571::Aid-Qua26>3.0.Co;2-A |
0.307 |
|
| 1997 |
Rubio J, Russo N, Sicilia E. Density Functional Potential Energy Hypersurface Of Protonated Ozone : A Comparison Between Different Gradient-Corrected Nonlocal Functionals International Journal of Quantum Chemistry. 61: 415-420. DOI: 10.1002/(Sici)1097-461X(1997)61:3<415::Aid-Qua8>3.0.Co;2-Z |
0.327 |
|
| 1996 |
Köster AM, Calaminici P, Russo N. Nuclear quadrupole coupling constants from the Gaussian density-functional method. Physical Review. A. 53: 3865-3868. PMID 9913349 DOI: 10.1103/Physreva.53.3865 |
0.339 |
|
| 1996 |
Calaminici P, Kosten AM, Russo N, Salahub DR. A density functional study of small copper clusters: Cun (n≥5) Journal of Chemical Physics. 105: 9546-9556. DOI: 10.1063/1.472939 |
0.382 |
|
| 1996 |
Luca Gd, Russo N, Sicilia E, Toscano M. Molecular Quadrupole Moments, Second Moments, And Diamagnetic Susceptibilities Evaluated Using The Generalized Gradient Approximation In The Framework Of Gaussian Density Functional Method Journal of Chemical Physics. 105: 3206-3210. DOI: 10.1063/1.471835 |
0.348 |
|
| 1996 |
Toscano M, Russo N, Rubio J. Calculation Of Proton Affinities And Absolute Gas Basicities Of X3 Group Vi Triatomics : A Density Functional Study Journal of the Chemical Society, Faraday Transactions. 92: 2681-2684. DOI: 10.1039/Ft9969202681 |
0.336 |
|
| 1996 |
Beicastro M, Marino T, Mineva T, Russo N, Sicilia E, Toscano M. Density Functional Theory as a Tool for the Prediction of the Properties in Molecules with Biological and Pharmacological Significance Theoretical and Computational Chemistry. 4: 743-772. DOI: 10.1016/S1380-7323(96)80102-6 |
0.304 |
|
| 1995 |
Fantucci P, Marino T, Russo N, Villa AM. Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives. Journal of Computer-Aided Molecular Design. 9: 425-38. PMID 8594160 DOI: 10.1007/Bf00124000 |
0.311 |
|
| 1995 |
Pedocchi L, Rovida G, Russo N. XPS Chemical Shifts for CO Adsorbed on Ni(100):. a Theoretical Study Surface Review and Letters. 2: 563-568. DOI: 10.1142/S0218625X95000522 |
0.331 |
|
| 1995 |
Leboeuf M, Russo N, Salahub DR, Toscano M. A density functional study of borane and alane monoammoniate (BH 3NH3,AlH3NH3) The Journal of Chemical Physics. 103: 7408-7413. DOI: 10.1063/1.470312 |
0.361 |
|
| 1995 |
Abashkin Y, Russo N, Sicilia E, Toscano M. Constrained optimization procedure for finding transition states and reaction pathways in the framework of gaussian based density functional method: the case of isomerization reactions Theoretical and Computational Chemistry. 2: 255-272. DOI: 10.1016/S1380-7323(05)80038-X |
0.383 |
|
| 1995 |
Barone V, Fournier R, Mele F, Russo N, Adamo C. Structure and EPR parameters of CuC2H2 from a density functional approach Chemical Physics Letters. 237: 189-194. DOI: 10.1016/0009-2614(95)00323-V |
0.36 |
|
| 1995 |
Mele F, Mineva T, Russo N, Toscano M. Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF) Theoretical Chemistry Accounts. 91: 169. DOI: 10.1007/S002140050096 |
0.318 |
|
| 1995 |
Calaminici P, Russo N, Toscano M. Gaussian density-functional study for small neutral (Al n ), positive (Al{ /n + }) and negative (Al{ /n - }) aluminium clusters ( n=2 5) European Physical Journal D. 33: 281-288. DOI: 10.1007/Bf01437508 |
0.326 |
|
| 1995 |
Abashkin Y, Russo N, Toscano M. Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions Theoretical Chemistry Accounts. 91: 179-186. DOI: 10.1007/Bf01114985 |
0.338 |
|
| 1995 |
Mele F, Mineva T, Russo N, Toscano M. Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems Theoretical Chemistry Accounts. 91: 169-177. DOI: 10.1007/Bf01114984 |
0.392 |
|
| 1995 |
Mineva T, Russo N, Sicilia E, Toscano M. Spectroscopic constants of SiH2, GeH2, SnH2, and their cations and anions from density functional computations International Journal of Quantum Chemistry. 56: 669-675. DOI: 10.1002/Qua.560560604 |
0.394 |
|
| 1995 |
Mineva T, Russo N, Toscano M. Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method International Journal of Quantum Chemistry. 56: 663-668. DOI: 10.1002/Qua.560560603 |
0.389 |
|
| 1994 |
Martínez A, Vela A, Salahub DR, Calaminici P, Russo N. Aluminum clusters. A comparison between all electron and model core potential calculations The Journal of Chemical Physics. 101: 10677-10685. DOI: 10.1063/1.467881 |
0.377 |
|
| 1994 |
Abashkin Y, Russo N. Transition state structures and reaction profiles from constrained optimization procedure. Implementation in the framework of density functional theory Journal of Chemical Physics. 100: 4477-4483. DOI: 10.1063/1.466278 |
0.352 |
|
| 1994 |
Pedocchi L, Rovida G, Russo N. Inner and valence shell photoelectron spectra calculated by the density functional method Journal of Electron Spectroscopy and Related Phenomena. 69: 81-87. DOI: 10.1016/S0368-2048(14)80011-X |
0.368 |
|
| 1994 |
Sicilia E, Maio FPD, Russo N. Determination of the heat of formation of oxygen containing radicals using density functional theory Journal of Molecular Structure-Theochem. 310: 13-16. DOI: 10.1016/S0022-2860(10)80050-X |
0.305 |
|
| 1994 |
Marino T, Milano V, Russo N, Toscano M. Molecular orbital study of the protonation of dA, dG, dC and dT 2'-deoxyribonucleosides Journal of Molecular Structure-Theochem. 306: 185-195. DOI: 10.1016/0166-1280(94)80039-1 |
0.314 |
|
| 1994 |
Mele F, Russo N, Toscano M. Adsorption of CO on model clusters simulating the Ni(100) surface, studied by means of the LCGTO-LSD method Surface Science. 113-117. DOI: 10.1016/0039-6028(94)90379-4 |
0.326 |
|
| 1994 |
Sicilia E, Maio FPD, Russo N. Features of the potential energy surface for the CH3 + O2 reaction channels Chemical Physics Letters. 225: 208-212. DOI: 10.1016/0009-2614(94)00614-8 |
0.321 |
|
| 1994 |
Barone V, Adamo C, Fliszár S, Russo N. Structural and energetic characteristics of electron deficient M2H6 compounds from a density functional approach Chemical Physics Letters. 222: 597-602. DOI: 10.1016/0009-2614(94)00398-X |
0.355 |
|
| 1994 |
Abashkin Y, Mele F, Russo N, Toscano M. Density functional treatment of water-carbon dioxide van der Waals complex International Journal of Quantum Chemistry. 52: 1011-1015. DOI: 10.1002/Qua.560520426 |
0.312 |
|
| 1994 |
Barone V, Adamo C, Russo N. Density functional theory: An effective theoretical tool for the study of ? radicals International Journal of Quantum Chemistry. 52: 963-971. DOI: 10.1002/Qua.560520422 |
0.354 |
|
| 1994 |
Abashkin Y, Russo N, Toscano M. Transition states and energy barriers from density functional studies: Representative isomerization reactions International Journal of Quantum Chemistry. 52: 695-704. DOI: 10.1002/Qua.560520403 |
0.373 |
|
| 1993 |
Pedocchi L, Russo N, Salahub DR. Core-level shifts from density-functional computations. Physical Review. B, Condensed Matter. 47: 12992-12994. PMID 10005509 DOI: 10.1103/Physrevb.47.12992 |
0.348 |
|
| 1993 |
Barone V, Adamo C, Russo N. Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals Chemical Physics Letters. 212: 5-11. DOI: 10.1016/0009-2614(93)87099-O |
0.366 |
|
| 1993 |
Russo N, Sicilia E, Toscano M. Singlet—triplet gap in HCl halocarbene Chemical Physics Letters. 213: 245-249. DOI: 10.1016/0009-2614(93)85127-A |
0.397 |
|
| 1993 |
Goursot A, Mele F, Russo N, Salahub DR, Toscano M. Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface International Journal of Quantum Chemistry. 48: 277-286. DOI: 10.1002/Qua.560480502 |
0.339 |
|
| 1992 |
Russo N, Sicilia E, Toscano M. Geometries, singlet‐triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCl2, CBr2, and CI2) Journal of Chemical Physics. 97: 5031-5036. DOI: 10.1063/1.463857 |
0.316 |
|
| 1992 |
Musolino V, Russo N, Toscano M. Theoretical study of the chemisorption of oxygen on Cu(001) Physics Letters A. 165: 377-380. DOI: 10.1016/0375-9601(92)90512-K |
0.302 |
|
| 1992 |
Russo N, Sicilia E, Toscanoe M. Conformation and structure of ethane-1,2-dithiol from ab initio HF and MP3 study Journal of Molecular Structure-Theochem. 257: 485-490. DOI: 10.1016/0166-1280(92)85057-R |
0.34 |
|
| 1992 |
Mele F, Russo N, Toscano M. Chemisorption of atomic nitrogen on magnetic Ni(001) Surface Science. 288-292. DOI: 10.1016/0039-6028(92)91262-A |
0.329 |
|
| 1991 |
Mele F, Russo N, Toscano M. Hydrogen chemisorption on the Ni(100) surface: Electronic and magnetic properties from a local-spin-density study Surface Science. 251: 46-50. DOI: 10.1016/0039-6028(91)90951-N |
0.354 |
|
| 1990 |
Fournier R, Andzelm J, Goursot A, Russo N, Salahub DR. Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel The Journal of Chemical Physics. 93: 2919-2926. DOI: 10.1063/1.458876 |
0.368 |
|
| 1990 |
Andzelm J, Rochefort A, Russo N, Salahub DR. Interaction of atomic hydrogen with cluster models of Pd, Rh and bimetallic PdSn and RhSn catalysts Surface Science. 235: L319-L323. DOI: 10.1016/0039-6028(90)90780-C |
0.338 |
|
| 1990 |
Oranges T, Musolino V, Toscano M, Russo N. Spectroscopic and electronic structure of the CuIn, AgIn, CuGa and AgGa diatomics European Physical Journal D. 17: 133-136. DOI: 10.1007/Bf01437668 |
0.335 |
|
| 1990 |
Musolino V, Toscano M, Russo N. Electronic structure and photoelectron spectra of Sb2 and Sb4 from local‐spin‐density calculations. Model potential for Sb Journal of Computational Chemistry. 11: 924-929. DOI: 10.1002/Jcc.540110804 |
0.366 |
|
| 1989 |
Russo N. On the Reactivity of Diamond-Like Semiconductor Surfaces Studies in Surface Science and Catalysis. 48: 809-816. DOI: 10.1016/S0167-2991(08)60741-7 |
0.306 |
|
| 1989 |
Toscano M, Russo N. Interaction of acetylene with Si and Ge (100) surfaces: a theoretical study Journal of Molecular Catalysis. 55: 101-108. DOI: 10.1016/0304-5102(89)80246-9 |
0.341 |
|
| 1989 |
Russo N, Toscano M. Cluster-model study on the adsorption of atoms and molecules on the basal plane of graphite Journal of Molecular Structure-Theochem. 201: 149-159. DOI: 10.1016/0166-1280(89)87071-X |
0.35 |
|
| 1988 |
Barone V, Minichino C, Fliszar S, Russo N. Structural and electronic origin of the conformational behavior of biphenyl-like α-diimine ligands. A theoretical study Canadian Journal of Chemistry. 66: 1313-1317. DOI: 10.1139/V88-213 |
0.363 |
|
| 1988 |
Barone V, Lelj F, Minichino C, Russo N, Toscano M. Conformational behaviour of non-fused biheterocycles. Part 11. 2,2′-Bi-imidazolyl Journal of the Chemical Society-Perkin Transactions 1. 1975-1977. DOI: 10.1039/P29880001975 |
0.326 |
|
| 1988 |
Russo N. Conformational analysis of Trans-benzylidene-aniline. A non empirical study Journal of Molecular Structure-Theochem. 164: 403-406. DOI: 10.1016/0166-1280(88)80161-1 |
0.319 |
|
| 1988 |
Chiarello G, Andzelm J, Fournier R, Russo N, Salahub DR. Surface extended energy loss fine structure and local spin density investigation of carbidic carbon on the Ni(100) surface Surface Science. 202: L621-L626. DOI: 10.1016/0039-6028(88)90040-4 |
0.354 |
|
| 1988 |
Russo N, Toscano M, Amodeo P, Barone V. Nonempirical cluster model study of the on-top chemisorption of fluorine and chlorine on C(111) surface Solid State Communications. 65: 945-947. DOI: 10.1016/0038-1098(88)90736-3 |
0.36 |
|
| 1988 |
Russo N, Toscano M, Barone V. Conformational behaviour of non-fused biheterocycles. Part XV. Isomeric phenylisoxazoles Journal of Heterocyclic Chemistry. 25: 1709-1712. DOI: 10.1002/Jhet.5570250619 |
0.32 |
|
| 1988 |
Barone V, Minichino C, Lelj F, Russo N. Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4 Journal of Computational Chemistry. 9: 518-521. DOI: 10.1002/Jcc.540090510 |
0.367 |
|
| 1987 |
Andzelm J, Russo N, Salahub DR. Ground and excited states of group IVA diatomics from local-spin-density calculations: Model potentials for Si, Ge, and Sn The Journal of Chemical Physics. 87: 6562-6572. DOI: 10.1063/1.453441 |
0.347 |
|
| 1987 |
Barone V, Lelj F, Russo N, Toscano M. Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study Journal De Chimie Physique. 84: 799-803. DOI: 10.1051/Jcp/1987840799 |
0.315 |
|
| 1987 |
Barone V, Lelj F, Minichino C, Russo N, Toscano M. Cluster Model Study Of The Chemisorption Of Atomic-Hydrogen On The Basal-Plane Of Graphite Surface Science. 189: 185-189. DOI: 10.1016/S0039-6028(87)80430-2 |
0.326 |
|
| 1987 |
Russo N, Andzelm J, Salahub DR. LCGTO MP LSD calculations for the diatomics PdX (X = C, Si, Ge, Sn) Chemical Physics. 114: 331-338. DOI: 10.1016/0301-0104(87)85046-2 |
0.311 |
|
| 1987 |
Russo N, Subra R, Toscano M, Barone V. The structure of the ammonia—boryl radical (BH2NH3), an inorganic analogue of the ethyl radical. A non empirical study Journal of Molecular Structure: Theochem. 151: 365-371. DOI: 10.1016/0166-1280(87)85071-6 |
0.302 |
|
| 1987 |
Russo N, Toscano M, Barone V, Lelj F. On the chemisorption of water on the (100) surface of silicon Surface Science. 180: 599-604. DOI: 10.1016/0039-6028(87)90227-5 |
0.329 |
|
| 1987 |
Andzelm J, Russo N, Salahub DR. Model potential for As and LCGTO MP LSD calculation of geometry, electronic structure and photoelectron spectra for As2 and As4 Chemical Physics Letters. 142: 169-174. DOI: 10.1016/0009-2614(87)80916-8 |
0.356 |
|
| 1987 |
Barone V, Lelj F, Grande P, Russo N, Toscano M. The fragmentation of C2H6N+ ions: an alternative mechanism Chemical Physics Letters. 133: 548-552. DOI: 10.1016/0009-2614(87)80076-3 |
0.358 |
|
| 1986 |
Barone V, Lelj F, Russo N, Toscano M, Illas F, Rubio J. Nonempirical cluster-model study of the chemisorption of atomic hydrogen on the (111) surface of diamondlike crystals. Physical Review. B, Condensed Matter. 34: 7203-7208. PMID 9939376 DOI: 10.1103/Physrevb.34.7203 |
0.349 |
|
| 1986 |
Arnaud R, Subra R, Barone V, Lelj F, Olivella S, Solé A, Russo N. Ab-initio mechanistic studies of radical reactions. Directive effects in the addition of methyl radical to unsymmetrical fluoroethenes Journal of the Chemical Society, Perkin Transactions 2. 1517-1524. DOI: 10.1039/P29860001517 |
0.382 |
|
| 1986 |
Barone V, Lelj F, Russo N, Toscano M. Conformational behaviour of isomeric bithienyls. An ab initio study Journal of the Chemical Society-Perkin Transactions 1. 17: 907-910. DOI: 10.1039/P29860000907 |
0.35 |
|
| 1986 |
Barone V, Lelj F, Iaconis E, Illas F, Russo N. A theoretical study of the nitrogen—graphite system Journal of Molecular Structure: Theochem. 139: 277-282. DOI: 10.1016/0166-1280(86)87045-2 |
0.359 |
|
| 1986 |
Barone V, Lelj F, Iaconis E, Illas F, Russo N, Jounou A. Quantum-mechanical study of the chemisorption of atomic and molecular oxygen on graphite clusters Journal of Molecular Structure: Theochem. 136: 313-322. DOI: 10.1016/0166-1280(86)80145-2 |
0.343 |
|
| 1986 |
Barone V, Lelj F, Russo N. Conformational behavior of azabiphenyls International Journal of Quantum Chemistry. 29: 541-551. DOI: 10.1002/Qua.560290326 |
0.307 |
|
| 1985 |
Arnaud R, Barone V, Olivella S, Russo N, Solé A. Theoretical study of regioselectivity in methyl radical additions to fluoroethenes Journal of the Chemical Society, Chemical Communications. 1331-1332. DOI: 10.1039/C39850001331 |
0.332 |
|
| 1985 |
Barone V, Lelj F, Commisso L, Russo N, Cauletti C, Piancastelli M. Experimental and theoretical approach to the electronic structure and the molecular conformation of azabiphenyls. Assymetric bipyridines Chemical Physics. 96: 435-445. DOI: 10.1016/0301-0104(85)85105-3 |
0.388 |
|
| 1985 |
Barone V, Lelj F, Grande P, Russo N. Structures and relative stabilities of [C2H6N]+ ions: A non-empirical and MNDO study Journal of Molecular Structure: Theochem. 124: 319-324. DOI: 10.1016/0166-1280(85)80019-1 |
0.341 |
|
| 1985 |
Barone V, Lelj F, Russo N, Toscano M. Chemisorption of atomic and molecular oxygen on the (100) surface of silicon; a theoretical study Surface Science. 162: 230-238. DOI: 10.1016/0039-6028(85)90900-8 |
0.336 |
|
| 1985 |
Barone V, Lelj F, Russo N, Toscano M, Illas F, Rubio J. A theoretical study of relaxation and reconstruction of the (111) surface of diamond Surface Science. 162: 169-174. DOI: 10.1016/0039-6028(85)90891-X |
0.333 |
|
| 1985 |
Abbate G, Barone V, Lelj F, Iaconis E, Russo N. Model Hamiltonians in the study of chemisorption and catalysis Surface Science. 690-701. DOI: 10.1016/0039-6028(85)90477-7 |
0.313 |
|
| 1984 |
Barone V, Bianchi N, Lelj F, Russo N. Gas phase unimolecular 1,1-hydrogen elimination: Reaction mechanism and isotope effect International Journal of Quantum Chemistry. 26: 621-636. DOI: 10.1002/Qua.560260506 |
0.388 |
|
| 1983 |
Barone V, Lelj F, Cauletti C, Piancastelli MN, Russo N. General trends in the molecular physics of azabiphenyls Molecular Physics. 49: 599-619. DOI: 10.1080/00268978300101391 |
0.333 |
|
| 1983 |
Barone V, Lelj F, Russo N, Ellinger Y, Subra R. Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments Chemical Physics. 76: 385-396. DOI: 10.1016/0301-0104(83)85220-3 |
0.338 |
|
| 1983 |
Barone V, Lelj F, Pastore A, Luigi Cristnziano P, Russo N. Non-empirical analysis of unusual chemical bonds Journal of Molecular Structure. 92: 103-108. DOI: 10.1016/0022-2860(83)90354-X |
0.368 |
|
| 1982 |
Barone V, Cristinziano P, Lelj F, Russo N. Theoretical studies on the geometric and electronic structure of substituted SCN isomers Journal of Molecular Structure: Theochem. 86: 239-253. DOI: 10.1016/0166-1280(82)80197-8 |
0.387 |
|
| 1982 |
Barone V, Luigi Cristinziano P, Lelj F, Pastore A, Russo N. Non-empirical and mndo study of the geometry and electronic structure of H2XO radicals Journal of Molecular Structure. 90: 59-64. DOI: 10.1016/0022-2860(82)90204-6 |
0.343 |
|
| 1982 |
BARONE V, CRISTINZIANO P, LELJ F, RUSSO N. ChemInform Abstract: THEORETICAL STUDIES ON THE GEOMETRIC AND ELECTRONIC STRUCTURE OF SUBSTITUTED THIOCYANATE ISOMERS. PART 1. NONEMPIRICAL AND MNDO RESULTS FOR SOME THIOCYANATES Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198216079 |
0.319 |
|
| 1981 |
Barone V, Bucci P, Lelj F, Russo N. An ab initio reinvestigation of the geometric and electronic structure of boron trioxide Journal of Molecular Structure: Theochem. 76: 29-35. DOI: 10.1016/0166-1280(81)85110-X |
0.351 |
|
| 1981 |
Barone V, Lelj F, Russo N. Nonempirical analysis of unusual chemical bonds. II. AlH2BH4 and AlH2C3H5 International Journal of Quantum Chemistry. 19: 1197-1201. DOI: 10.1002/Qua.560190632 |
0.339 |
|
| 1980 |
Lelj F, Russo N, Chidichimo G. Conformational study of bipyrimidines theoretical ab initio and experimental PMR study of 2,2'-bipyrimid1ne dissolved in a nematic solvent Chemical Physics Letters. 69: 530-533. DOI: 10.1016/0009-2614(80)85120-7 |
0.331 |
|
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